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

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Basic information

CAS: 4922-03-6
Standard SMILES: CCCc1ccc(Sc2[nH]c3ccccc3[n+]2CC[NH+](CC)CC)cc1.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: FXTPLSFLZSBMBX-UHFFFAOYSA-N
Molecular formula: C34H35N9O14S
Average molar mass: 825.8 g/mol
Monoisotopic mass: 825.202418

Names & identifiers

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

Names & synonyms

1-(2-(Diethylamino)ethyl)-2-((p-propylphenyl)thio)benzimidazole dipicrateBENZIMIDAZOLE, 1-(2-(DIETHYLAMINO)ETHYL)-2-((p-PROPYLPHENYL)THIO)-, DIPICRATERefChem:3258014922-03-6

Database identifiers

CAS: 4922-03-6
PubChem CID: 21033

Properties

Computed structural properties

Topological polar surface area: 370 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 15
Rotatable bonds: 9
Heavy atoms: 58
Formal charge: 0
Complexity: 684

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Compound notes

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