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

Systemtic Name: methyl 3-[(3-butoxyphenyl)carbonylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-butoxybenzoyl)amino]benzoate CAS Name: 3-[[(3-butoxyphenyl)-oxomethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-butoxybenzoyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(3-butoxybenzoyl)amino]benzoic acid methyl ester Formula: C30H36N3O4+ MolecularWeight: 502.62454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C30H35N3O4/c1-3-4-19-37-26-12-8-11-24(20-26)29(34)31-27-21-25(30(35)36-2)13-14-28(27)33-17-15-32(16-18-33)22-23-9-6-5-7-10-23/h5-14,20-21H,3-4,15-19,22H2,1-2H3,(H,31,34)/p+1