Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide

HCID 34099

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Basic information

CAS: 28003-37-4
Standard SMILES: C[N+](C)(CC(=O)c1ccc(C(=O)C[N+](C)(C)CC2CCCCC2(O)C#N)cc1)CC1CCCCC1(O)C#N.[Br-].[Br-]
InChIKey: XUUJYSXXRUOIIC-UHFFFAOYSA-L
Molecular formula: C30H44Br2N4O4
Average molar mass: 684.5 g/mol
Monoisotopic mass: 682.17293

Names & identifiers

Preferred name: Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide
IUPAC: (2-cyano-2-hydroxycyclohexyl)methyl-[2-[4-[2-[(2-cyano-2-hydroxycyclohexyl)methyl-dimethylazaniumyl]acetyl]phenyl]-2-oxoethyl]-dimethylazanium dibromide

Names & synonyms

Ammonium, (terephthaloyldimethylene)bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide28003-37-4RefChem:319122DTXSID509506872,2'-(1,4-Phenylene)bis{N-[(2-cyano-2-hydroxycyclohexyl)methyl]-N,N-dimethyl-2-oxoethan-1-aminium} dibromide

Database identifiers

CAS: 28003-37-4
PubChem CID: 34099
DTXSID: DTXSID50950687

Properties

Computed structural properties

Topological polar surface area: 122 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 40
Formal charge: 0
Complexity: 889

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