3-[1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-5-cyclopropyl-1-methyl-benzimidazol-1-ium-1-yl]carbonylpiperidin-2-yl]propanoic acid

Systemtic Name: 3-[1-[2-[[(4-carbamimidoylphenyl)amino]methyl]-5-cyclopropyl-1-methyl-benzimidazol-1-ium-1-yl]carbonylpiperidin-2-yl]propanoic acid Openeye Name: 3-[1-[2-[(4-carbamimidoylanilino)methyl]-5-cyclopropyl-1-methyl-benzimidazol-1-ium-1-carbonyl]-2-piperidyl]propanoic acid CAS Name: 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-5-cyclopropyl-1-methyl-1-benzimidazol-1-iumyl]-oxomethyl]-2-piperidinyl]propanoic acid IUPAC Name: 3-[1-[2-[(4-carbamimidoylanilino)methyl]-5-cyclopropyl-1-methylbenzimidazol-1-ium-1-carbonyl]piperidin-2-yl]propanoic acid Traditional Name: 3-[1-[2-[(4-amidinoanilino)methyl]-5-cyclopropyl-1-methyl-benzimidazol-1-ium-1-carbonyl]-2-piperidyl]propionic acid Formula: C28H35N6O3+ MolecularWeight: 503.6159

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2=C(C=C(C=C2)C3CC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C(=O)N5CCCCC5CCC(=O)O

Isomeric SMILES

C[N+]1(C2=C(C=C(C=C2)C3CC3)N=C1CNC4=CC=C(C=C4)C(=N)N)C(=O)N5CCCCC5CCC(=O)O

InChI

InChI=1S/C28H34N6O3/c1-34(28(37)33-15-3-2-4-22(33)12-14-26(35)36)24-13-9-20(18-5-6-18)16-23(24)32-25(34)17-31-21-10-7-19(8-11-21)27(29)30/h7-11,13,16,18,22H,2-6,12,14-15,17H2,1H3,(H4-,29,30,31,35,36)/p+1