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

Systemtic Name: methyl 3-[(4-methylphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-methylbenzoyl)amino]benzoate CAS Name: 3-[[(4-methylphenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-methylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-(p-toluoylamino)benzoic acid methyl ester Formula: C27H30N3O3+ MolecularWeight: 444.5454

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H29N3O3/c1-20-8-10-22(11-9-20)26(31)28-24-18-23(27(32)33-2)12-13-25(24)30-16-14-29(15-17-30)19-21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3,(H,28,31)/p+1