Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester)
Basic information
- CAS
28003-34-1- Standard SMILES
C[N+](C)(CC1CCCCC1(C#N)OC(=O)c1ccccc1)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CC3CCCCC3(C#N)OC(=O)c3ccccc3)cc2)cc1.[Br-].[Br-]- InChIKey
YYLSBHORNBUNEV-UHFFFAOYSA-L- Molecular formula
- C50H56Br2N4O6
- Average molar mass
- 968.8 g/mol
- Monoisotopic mass
- 966.25666
Names & identifiers
- Preferred name
- Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester)
- IUPAC
- (2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
Names & synonyms
28003-34-1Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester)RefChem:1076774DTXSID001384209(2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide
Database identifiers
- CAS
28003-34-1- PubChem CID
- 34093
- DTXSID
DTXSID001384209
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 15
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,480
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Compound notes
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