2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(2-methyl-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxidanylidene-butanoic acid hydrochloride

Systemtic Name: 2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(2-methyl-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxidanylidene-butanoic acid hydrochloride Openeye Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-5-[1,1-dimethyl-2-oxo-2-(1-piperidyl)ethyl]-1-methyl-benzimidazol-1-ium-1-yl]amino]-3-oxo-butanoic acid hydrochloride CAS Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[2-methyl-1-oxo-1-(1-piperidinyl)propan-2-yl]-1-benzimidazol-1-iumyl]amino]-3-oxobutanoic acid hydrochloride IUPAC Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxobutanoic acid hydrochloride Traditional Name: 2-[[2-[(4-amidinoanilino)methyl]-5-(2-keto-1,1-dimethyl-2-piperidino-ethyl)-1-methyl-benzimidazol-1-ium-1-yl]amino]-3-keto-butyric acid hydrochloride Formula: C29H39ClN7O4+ MolecularWeight: 585.11746

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)O)N[N+]1(C2=C(C=C(C=C2)C(C)(C)C(=O)N3CCCCC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C.Cl

Isomeric SMILES

CC(=O)C(C(=O)O)N[N+]1(C2=C(C=C(C=C2)C(C)(C)C(=O)N3CCCCC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C.Cl

InChI

InChI=1S/C29H37N7O4.ClH/c1-18(37)25(27(38)39)34-36(4)23-13-10-20(29(2,3)28(40)35-14-6-5-7-15-35)16-22(23)33-24(36)17-32-21-11-8-19(9-12-21)26(30)31;/h8-13,16,25,34H,5-7,14-15,17H2,1-4H3,(H4-,30,31,32,38,39);1H/p+1