methyl 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]-3-[(4-propan-2-ylphenyl)carbonylamino]benzoate

Systemtic Name: methyl 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]-3-[(4-propan-2-ylphenyl)carbonylamino]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-isopropylbenzoyl)amino]benzoate CAS Name: 3-[[oxo-(4-propan-2-ylphenyl)methyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-propan-2-ylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-(cumoylamino)benzoic acid methyl ester Formula: C29H34N3O3+ MolecularWeight: 472.59856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H33N3O3/c1-21(2)23-9-11-24(12-10-23)28(33)30-26-19-25(29(34)35-3)13-14-27(26)32-17-15-31(16-18-32)20-22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H,30,33)/p+1