Benzimidazole-3-ethylamine, N-propyl-, dioxalate

HCID 35809

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Basic information

CAS: 31488-78-5
Standard SMILES: CCC[NH2+]CC[n+]1c[nH]c2ccccc21.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIKey: SMSWJTLZMHWOPN-UHFFFAOYSA-N
Molecular formula: C16H21N3O8
Average molar mass: 383.35 g/mol
Monoisotopic mass: 383.13286464

Names & identifiers

Preferred name: Benzimidazole-3-ethylamine, N-propyl-, dioxalate
IUPAC: 2-(3H-benzimidazol-1-ium-1-yl)ethyl-propylazanium;bis(2-hydroxy-2-oxoacetate)

Names & synonyms

N-Propyl-benzimidazole-3-ethylamine dioxalateBENZIMIDAZOLE-3-ETHYLAMINE, N-PROPYL-, DIOXALATE31488-78-5DTXSID80185384RefChem:325992DTXCID901078753-[2-(Propylazaniumyl)ethyl]-1H-1,3-benzimidazol-3-ium bis(hydrogen ethanedioate)

Database identifiers

CAS: 31488-78-5
PubChem CID: 35809
DTXSID: DTXSID80185384

Properties

Computed structural properties

Topological polar surface area: 191 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 27
Formal charge: 0
Complexity: 262

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