Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, diacetate (ester)

HCID 34091

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Basic information

CAS: 28003-33-0
Standard SMILES: CC(=O)OC1(C#N)CCCCC1C[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CC3CCCCC3(C#N)OC(C)=O)cc2)cc1.[Br-].[Br-]
InChIKey: XMKHZBBXJIPYHO-UHFFFAOYSA-L
Molecular formula: C40H52Br2N4O6
Average molar mass: 844.7 g/mol
Monoisotopic mass: 842.22536

Names & identifiers

Preferred name: Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, diacetate (ester)
IUPAC: (2-acetyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-acetyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide

Names & synonyms

28003-33-0Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, diacetate (ester)RefChem:318894DTXSID309506852,2'-([1,1'-Biphenyl]-4,4'-diyl)bis(N-{[2-(acetyloxy)-2-cyanocyclohexyl]methyl}-N,N-dimethylethanamidium) dibromide

Database identifiers

CAS: 28003-33-0
PubChem CID: 34091
DTXSID: DTXSID30950685

Properties

Computed structural properties

Topological polar surface area: 134 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 52
Formal charge: 0
Complexity: 1,240

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