Basic information
- CAS
402-40-4- Standard SMILES
C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1.[Br-].[Br-]- InChIKey
WKDURMTZOWGWTD-UHFFFAOYSA-L- Molecular formula
- C27H38Br2N2O
- Average molar mass
- 566.4 g/mol
- Monoisotopic mass
- 564.13509
Overview
See other relationships...
Names & identifiers
- Preferred name
- 4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
- IUPAC
- [4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium dibromide
- English name
- 1,5-Bis(4-allyldimethyl-ammoniumphenyl)pentan-3-one dibromide
- Molecular formula
- C27H38Br2N2O
- Molecular weight
- 566.41
Names & synonyms
402-40-41,5-Bis(4-Allyldimethylammoniumphenyl)pentan-3-one, Dibromide4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium;dibromideCHEMBL4645384,4'-(3-Oxo-1,5-pentanediyl)bis[N,N-dimethyl-N-2-propenylbenzenaminium] dibromideWKDURMTZOWGWTD-UHFFFAOYSA-L4,4'-(3-oxopentane-1,5-diyl)bis[n,n-dimethyl-n-(prop-2-en-1-yl)anilinium] dibromideBenzenaminium, 4,4'-(3-oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenyl-), DibromideC27H38Br2N2Oorb1740191SCHEMBL29801582
Show more names
BW-284BW 284C511,5-bis(4-allyldimethylammoniumphenyl)*pentan-3-O1,5-BIS(4-ALLYLDIMETHYLAMMONIUMPHENYL)PE NTAN-3-ONE1,5-bis(4-allyldimethylammoniumphenyl)pentan-3-one bromide1,5-Bis(4-allyldimethyl-ammoniumphenyl)pentan-3-one dibromideCarbonylbis[ethylene(4,1-phenylene)]bis(allyldimethylaminium)·dibromideN,N'-(3-Oxopentane-1,5-diylbis-p-phenylene)bis(allyldimethylaminium)·dibromideBenzenaminium, 4,4-(3-oxo-1,5-pentanediyl)bisN,N-dimethyl-N-2-propenyl-, dibromide
DTXSID909606241,5-BIS(4-ALLYLDIMETHYL-AMMONIUMPHENYL)PENTAN-3-ONEDIBROMIDEMFCD00063485FB186894,4'-(3-Oxo-1,5-pentanediyl)bis[N,N-dimethyl-N-2-propen-1-yl-benzenaminium BromideT692891,5-Bis[4-(allyldimethylammonium)phenyl]pentan-3-one dibromide1,5-bis-(4-allyldimethylammoniumphenyl)-pentane-3-one dibromide
Database identifiers
- CAS
402-40-4- PubChem CID
- 9820
- DTXSID
DTXSID90960624- ChEMBL
CHEMBL464538
Properties
Computed structural properties
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 501
Physicochemical properties
- Melting point
- 194 · 194-196°C
- storage temp.
- room temp
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly), Water
- form
- Solid
- color
- Off-White to Brown
- Water Solubility
- 19.6 · water: 19.60-20.40mg/mL, clear, colorless
- Stability
- Stable
- InChI
- 1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H
- InChIKey
- XBXRQUYORADPMX-UHFFFAOYSA-N
- SMILES
- Br.C[N](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N](C)(C)CC=C)cc1
- EPA Substance Registry System
- 4 · 4,4'-(3-Oxo-1,5-pentanediyl)bis[N,N-dimethyl-N-2-propenylbenzenaminium] dibromide (402-40-4)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330
- Precautionary statements
- 260 · P260-P262-P264-P280-P302+P352+P310-P304+P340+P310
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- T+,Xi
- Risk Statements
- 26 · 26/27/28
- Safety Statements
- 28 · 28-36/37/39-45
- RIDADR
- 2811 · UN 2811 6.1/PG 1
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- I
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 Oral · Acute Tox. 2 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationBenzenaminium, 4,4'-(3-oxo-1,5-pentanediyl)bis[N,N-dimethyl-N-2-propenyl-, dibromide: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 1
- risk_code
- 26/27/28
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+,Xi
- hazard_note
- Irritant
- safety_code
- 28-36/37/39-45
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- I
- Hazard statements
- H300+H310+H330
- Hazard Classifications
- Acute Tox. 2 Oral
- Precautionary statements
- P260-P262-P264-P280-P302+P352+P310-P304+P340+P310
Chemistry & industry
Applications
UsesA selective acetylcholinesterase inhibitor
Suppliers12 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海珈得尔化学技术有限公司13564435016 13564435016 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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