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

Systemtic Name: methyl 3-[(4-tert-butylphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-tert-butylbenzoyl)amino]benzoate CAS Name: 3-[[(4-tert-butylphenyl)-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-tert-butylbenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-tert-butylbenzoyl)amino]benzoic acid methyl ester Formula: C30H36N3O3+ MolecularWeight: 486.62514

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(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)(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/C30H35N3O3/c1-30(2,3)25-13-10-23(11-14-25)28(34)31-26-20-24(29(35)36-4)12-15-27(26)33-18-16-32(17-19-33)21-22-8-6-5-7-9-22/h5-15,20H,16-19,21H2,1-4H3,(H,31,34)/p+1