methyl 3-(2,2-dimethylpropanoylamino)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate

Systemtic Name: methyl 3-(2,2-dimethylpropanoylamino)-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-(2,2-dimethylpropanoylamino)benzoate CAS Name: 3-[(2,2-dimethyl-1-oxopropyl)amino]-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-(2,2-dimethylpropanoylamino)benzoate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-(pivaloylamino)benzoic acid methyl ester Formula: C24H32N3O3+ MolecularWeight: 410.52918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(=O)NC1=C(C=CC(=C1)C(=O)OC)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C24H31N3O3/c1-24(2,3)23(29)25-20-16-19(22(28)30-4)10-11-21(20)27-14-12-26(13-15-27)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3,(H,25,29)/p+1