Basic information
- CAS
92531-04-9- Standard SMILES
CC(=O)N1CN(C(=O)CCCl)CN(C(C)=O)CN(C(=O)CCCl)C1- InChIKey
ZHTQZYAOOMCQKS-UHFFFAOYSA-N- Molecular formula
- C14H22Cl2N4O4
- Average molar mass
- 381.3 g/mol
- Monoisotopic mass
- 380.1018106
Names & identifiers
- Preferred name
- 1,5-Diacetyl-3,7-bis(3-chloropropanoyl)-1,3,5,7-tetraazocane
- IUPAC
- 3-chloro-1-[3,7-diacetyl-5-(3-chloropropanoyl)-1,3,5,7-tetrazocan-1-yl]propan-1-one
- English name
- 1,5-Diacetyl-3,7-bis(3-chloropropanoyl)-1,3,5,7-tetraazocane
- Molecular formula
- C14H22Cl2N4O4
- Molecular weight
- 381.25
Names & synonyms
92531-04-91,5-Diacetyl-3,7-bis(3-chloropropanoyl)-1,3,5,7-tetraazocaneDTXSID90336840RefChem:221223DTXCID302879281,1'-(3,7-diacetyl-1,3,5,7-tetrazocane-1,5-diyl)bis(3-chloropropan-1-one)ZHTQZYAOOMCQKS-UHFFFAOYSA-NSTK833014AKOS000506451AG-690/34439008SR-01000313525SR-01000313525-1
Show more names
1,3,5,7-Tetrazocine, 1,5-diacetyl-3,7-bis(3-chloro-1-oxopropyl)octahydro- (9CI)
1,5-Diacetyl-3,7-bis(3-chloropropanoyl)-1,3,5,7-tetraazocane #1,5-Diacetyl-3,7-bis(3-chloropropionyl)-octahydro-1,3,5,7-tetraazocine
Database identifiers
- CAS
92531-04-9- PubChem CID
- 536686
- DTXSID
DTXSID90336840
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 81.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Melting point
- 140 · 140-141 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 673.6 · 673.6±55.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- pka
- -0.95 · -0.95±0.20(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
Interbioscreen Ltd.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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