3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(2-methyl-1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-5-(2-methyl-1-oxidanylidene-1-pyrrolidin-1-yl-propan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxidanylidene-propanoic acid Openeye Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-5-(1,1-dimethyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-1-methyl-benzimidazol-1-ium-1-yl]amino]-3-oxo-propanoic acid CAS Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-[2-methyl-1-oxo-1-(1-pyrrolidinyl)propan-2-yl]-1-benzimidazol-1-iumyl]amino]-3-oxopropanoic acid IUPAC Name: 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methyl-5-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzimidazol-1-ium-1-yl]amino]-3-oxopropanoic acid Traditional Name: 3-[[2-[(4-amidinoanilino)methyl]-5-(2-keto-1,1-dimethyl-2-pyrrolidino-ethyl)-1-methyl-benzimidazol-1-ium-1-yl]amino]-3-keto-propionic acid Formula: C27H34N7O4+ MolecularWeight: 520.60336

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC2=C(C=C1)[N+](C(=N2)CNC3=CC=C(C=C3)C(=N)N)(C)NC(=O)CC(=O)O)C(=O)N4CCCC4

Isomeric SMILES

CC(C)(C1=CC2=C(C=C1)[N+](C(=N2)CNC3=CC=C(C=C3)C(=N)N)(C)NC(=O)CC(=O)O)C(=O)N4CCCC4

InChI

InChI=1S/C27H33N7O4/c1-27(2,26(38)33-12-4-5-13-33)18-8-11-21-20(14-18)31-22(34(21,3)32-23(35)15-24(36)37)16-30-19-9-6-17(7-10-19)25(28)29/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H5-,28,29,30,32,35,36,37)/p+1