methyl 3-[[1-butyl-2-(4-carbamimidoylphenyl)benzimidazol-1-ium-1-yl]carbonylamino]propanoate

Systemtic Name: methyl 3-[[1-butyl-2-(4-carbamimidoylphenyl)benzimidazol-1-ium-1-yl]carbonylamino]propanoate Openeye Name: methyl 3-[[1-butyl-2-(4-carbamimidoylphenyl)benzimidazol-1-ium-1-carbonyl]amino]propanoate CAS Name: 3-[[[1-butyl-2-(4-carbamimidoylphenyl)-1-benzimidazol-1-iumyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[1-butyl-2-(4-carbamimidoylphenyl)benzimidazol-1-ium-1-carbonyl]amino]propanoate Traditional Name: 3-[[2-(4-amidinophenyl)-1-butyl-benzimidazol-1-ium-1-carbonyl]amino]propionic acid methyl ester Formula: C23H28N5O3+ MolecularWeight: 422.50012

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(C2=CC=CC=C2N=C1C3=CC=C(C=C3)C(=N)N)C(=O)NCCC(=O)OC

Isomeric SMILES

CCCC[N+]1(C2=CC=CC=C2N=C1C3=CC=C(C=C3)C(=N)N)C(=O)NCCC(=O)OC

InChI

InChI=1S/C23H27N5O3/c1-3-4-15-28(23(30)26-14-13-20(29)31-2)19-8-6-5-7-18(19)27-22(28)17-11-9-16(10-12-17)21(24)25/h5-12H,3-4,13-15H2,1-2H3,(H3-,24,25,26,30)/p+1