Benzeneethanaminium, 4-(2-(4-(ethyl(2-hydroxy-3-(trimethylammonio)propyl)amino)-2-methylphenyl)diazenyl)-N,N,N-trimethyl-beta-oxo-, chloride (1:2)
Basic information
- CAS
80010-52-2- Standard SMILES
CCN(CC(O)C[N+](C)(C)C)c1ccc(N=Nc2ccc(C(=O)C[N+](C)(C)C)cc2)c(C)c1.[Cl-].[Cl-]- InChIKey
AVLAOHFGCNFBJL-UHFFFAOYSA-L- Molecular formula
- C26H41Cl2N5O2
- Average molar mass
- 526.5 g/mol
- Monoisotopic mass
- 525.263731
Names & identifiers
- Preferred name
- Benzeneethanaminium, 4-(2-(4-(ethyl(2-hydroxy-3-(trimethylammonio)propyl)amino)-2-methylphenyl)diazenyl)-N,N,N-trimethyl-beta-oxo-, chloride (1:2)
- IUPAC
- [2-[4-[[4-[ethyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]amino]-2-methylphenyl]diazenyl]phenyl]-2-oxoethyl]-trimethylazanium dichloride
Names & synonyms
80010-52-2Benzeneethanaminium, 4-((4-(ethyl(2-hydroxy-3-(trimethylammonio)propyl)amino)-2-methylphenyl)azo)-N,N,N-trimethyl-beta-oxo-, dichlorideDTXSID90890396Benzeneethanaminium, 4-(2-(4-(ethyl(2-hydroxy-3-(trimethylammonio)propyl)amino)-2-methylphenyl)diazenyl)-N,N,N-trimethyl-beta-oxo-, chloride (1:2)Benzeneethanaminium, 4-[2-[4-[ethyl[2-hydroxy-3-(trimethylammonio)propyl]amino]-2-methylphenyl]diazenyl]-N,N,N-trimethyl-.beta.-oxo-, chloride (1:2)Benzeneethanaminium, 4-[2-[4-[ethyl[2-hydroxy-3-(trimethylammonio)propyl]amino]-2-methylphenyl]diazenyl]-N,N,N-trimethyl-beta-oxo-, chloride (1:2)RefChem:117586DTXCID301029648AVLAOHFGCNFBJL-UHFFFAOYSA-LBenzeneethanaminium, 4-[[4-[ethyl[2-hydroxy-3-(trimethylammonio)propyl]amino]-2-methylphenyl]azo]-N,N,N-trimethyl-.beta.-oxo-, dichloride3-{Ethyl[3-methyl-4-({4-[(trimethylazaniumyl)acetyl]phenyl}diazenyl)phenyl]amino}-2-hydroxy-N,N,N-trimethylpropan-1-aminium dichloride
Database identifiers
- CAS
80010-52-2- PubChem CID
- 44153235
Properties
Computed structural properties
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 632
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneethanaminium, 4-[2-[4-[ethyl[2-hydroxy-3-(trimethylammonio)propyl]amino]-2-methylphenyl]diazenyl]-N,N,N-trimethyl-.beta.-oxo-, chloride (1:2): ACTIVE
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Compound notes
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