Benzimidazole, 1-(2-(diethylamino)ethyl)-2-((p-isobutylphenyl)thio)-, dipicrate

HCID 21695

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Basic information

CAS: 5524-97-0
Standard SMILES: CC[NH+](CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIKey: XRNNJJPJEASNQS-UHFFFAOYSA-N
Molecular formula: C35H37N9O14S
Average molar mass: 839.8 g/mol
Monoisotopic mass: 839.21806806

Names & identifiers

Preferred name: Benzimidazole, 1-(2-(diethylamino)ethyl)-2-((p-isobutylphenyl)thio)-, dipicrate
IUPAC: diethyl-[2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl]azanium;bis(2,4,6-trinitrophenolate)

Names & synonyms

1-(2-(Diethylamino)ethyl)-2-((p-isobutylphenyl)thio)benzimidazole dipicrate5524-97-0BENZIMIDAZOLE, 1-(2-(DIETHYLAMINO)ETHYL)-2-((p-ISOBUTYLPHENYL)THIO)-, DIPICRATERefChem:325799

Database identifiers

CAS: 5524-97-0
PubChem CID: 21695

Properties

Computed structural properties

Topological polar surface area: 370 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 15
Rotatable bonds: 9
Heavy atoms: 59
Formal charge: 0
Complexity: 709

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