N,N',N''-((2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(methylene(3,5,5-trimethylcyclohexane-3,1-diyl)))tris(hexahydro-2-oxo-1H-azepine-1-carboxamide)
Basic information
- CAS
68975-83-7- Standard SMILES
CC1(C)CC(NC(=O)N2CCCCCC2=O)CC(C)(Cn2c(=O)n(CC3(C)CC(NC(=O)N4CCCCCC4=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(NC(=O)N4CCCCCC4=O)CC(C)(C)C3)c2=O)C1- InChIKey
XAUGVXXNNOTSRJ-UHFFFAOYSA-N- Molecular formula
- C54H87N9O9
- Average molar mass
- 1,006.3 g/mol
- Monoisotopic mass
- 1,005.66267539
Names & identifiers
- Preferred name
- N,N',N''-((2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(methylene(3,5,5-trimethylcyclohexane-3,1-diyl)))tris(hexahydro-2-oxo-1H-azepine-1-carboxamide)
- IUPAC
- 2-oxo-N-[3,3,5-trimethyl-5-[[2,4,6-trioxo-3,5-bis[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]cyclohexyl]azepane-1-carboxamide
- English name
- N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethylcyclohexane-3,1-diyl)]]tris[hexahydro-2-oxo-1H-azepine-1-carboxamide]
- Molecular formula
- C54H81N9O9
- Molecular weight
- 1000.27584
Names & synonyms
68975-83-7EINECS 273-482-5F1IFX1F5941H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo-DTXSID808876391H-Azepine-1-carboxamide, N,N',N''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)))tris(hexahydro-2-oxo-)1H-Azepine-1-carboxamide, N,N',N''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)))tris(hexahydro-2-oxo-N,N',N''-((2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(METHYLENE(3,5,5-TRIMETHYL-3,1-CYCLOHEXANEDIYL)))TRIS(HEXAHYDRO-2-OXO-1H-AZEPINE-1-CARBOXAMIDE)N,N',N''-((2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris(methylene(3,5,5-trimethylcyclohexane-3,1-diyl)))tris(hexahydro-2-oxo-1H-azepine-1-carboxamide)N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethylcyclohexane-3,1-diyl)]]tris[hexahydro-2-oxo-1H-azepine-1-carboxamide]
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,890
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical DescriptionDry Powder; Other Solid
Physicochemical properties
- FDA UNII
- 1 IFX1F594 · F1IFX1F594
- EPA Substance Registry System
- 1 H-Azepine-1-carboxamide, · 1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo- (68975-83-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 58.1% (25 of 43) of all reports.
Danger
H315 (41.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo-
1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (41.9%)
Safety data
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 906,503 lb
Consumer UsesHardener
Industry UsesIntermediate
General Manufacturing Information
Paint and Coating Manufacturing
1H-Azepine-1-carboxamide, N,N',N''-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris[methylene(3,5,5-trimethyl-3,1-cyclohexanediyl)]]tris[hexahydro-2-oxo-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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