methyl 3-[2-(5-methyl-2-propan-2-yl-phenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 3-[2-(5-methyl-2-propan-2-yl-phenoxy)ethanoylamino]-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]amino]benzoate CAS Name: 3-[[2-(5-methyl-2-propan-2-ylphenoxy)-1-oxoethyl]amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]amino]benzoic acid methyl ester Formula: C31H38N3O4+ MolecularWeight: 516.65112

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H37N3O4/c1-22(2)26-12-10-23(3)18-29(26)38-21-30(35)32-27-19-25(31(36)37-4)11-13-28(27)34-16-14-33(15-17-34)20-24-8-6-5-7-9-24/h5-13,18-19,22H,14-17,20-21H2,1-4H3,(H,32,35)/p+1