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

Systemtic Name: methyl 3-[(4-ethylphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-ethylbenzoyl)amino]benzoate CAS Name: 3-[[(4-ethylphenyl)-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-ethylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-ethylbenzoyl)amino]benzoic acid methyl ester Formula: C28H32N3O3+ MolecularWeight: 458.57198

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O3/c1-3-21-9-11-23(12-10-21)27(32)29-25-19-24(28(33)34-2)13-14-26(25)31-17-15-30(16-18-31)20-22-7-5-4-6-8-22/h4-14,19H,3,15-18,20H2,1-2H3,(H,29,32)/p+1