Basic information
- CAS
28003-38-5- Standard SMILES
C[N+](C)(CC(=O)c1ccc(C(=O)C[N+](C)(C)CC2CCCCC2(C#N)OC(=O)c2ccccc2)cc1)CC1CCCCC1(C#N)OC(=O)c1ccccc1.[Br-].[Br-]- InChIKey
YODOGGJDIBQVJZ-UHFFFAOYSA-L- Molecular formula
- C44H52Br2N4O6
- Average molar mass
- 892.7 g/mol
- Monoisotopic mass
- 890.22536
Names & identifiers
- Preferred name
- Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester)
- IUPAC
- (2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium dibromide
Names & synonyms
28003-38-5Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester)RefChem:319124DTXSID109506882,2'-(1,4-Phenylene)bis(N-{[2-(benzoyloxy)-2-cyanocyclohexyl]methyl}-N,N-dimethyl-2-oxoethan-1-aminium) dibromide
Database identifiers
- CAS
28003-38-5- PubChem CID
- 34101
- DTXSID
DTXSID10950688
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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