methyl 4-[[2-(piperidin-1-ium-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[2-(piperidin-1-ium-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate Openeye Name: methyl 4-[[2-(piperidin-1-ium-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate CAS Name: 4-[oxo-[[2-(1-piperidin-1-iumylmethyl)-3H-benzimidazol-5-yl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(piperidin-1-ium-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoate Traditional Name: 4-[[2-(piperidin-1-ium-1-ylmethyl)-3H-benzimidazol-5-yl]carbamoyl]benzoic acid methyl ester Formula: C22H25N4O3+ MolecularWeight: 393.4589

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C[NH+]4CCCCC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C[NH+]4CCCCC4

InChI

InChI=1S/C22H24N4O3/c1-29-22(28)16-7-5-15(6-8-16)21(27)23-17-9-10-18-19(13-17)25-20(24-18)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)(H,24,25)/p+1