ethanedioate; 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propylazanium

Systemtic Name: ethanedioate; 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propylazanium Openeye Name: 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propylammonium; oxalate CAS Name: 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]propylammonium; oxalate IUPAC Name: 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]propylazanium; oxalate Traditional Name: 3-[(3-methyl-1H-benzimidazol-3-ium-2-yl)thio]propylammonium; oxalate Formula: C13H17N3O4S MolecularWeight: 311.35678

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NC2=CC=CC=C21)SCCC[NH3+].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C[N+]1=C(NC2=CC=CC=C21)SCCC[NH3+].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C11H15N3S.C2H2O4/c1-14-10-6-3-2-5-9(10)13-11(14)15-8-4-7-12;3-1(4)2(5)6/h2-3,5-6H,4,7-8,12H2,1H3;(H,3,4)(H,5,6)