methyl 3-benzamido-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 3-benzamido-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 3-benzamido-4-(4-benzylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-benzamido-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 3-benzamido-4-(4-benzylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-benzamido-4-(4-benzylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C26H28N3O3+ MolecularWeight: 430.51882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H27N3O3/c1-32-26(31)22-12-13-24(23(18-22)27-25(30)21-10-6-3-7-11-21)29-16-14-28(15-17-29)19-20-8-4-2-5-9-20/h2-13,18H,14-17,19H2,1H3,(H,27,30)/p+1