methyl 4-methyl-3-[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-methyl-3-[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-methyl-3-[[2-[4-(m-tolylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 4-methyl-3-[[2-[4-[(3-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 4-methyl-3-[[2-[4-(3-methylbenzyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C23H31N3O3+2 MolecularWeight: 397.51054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CC(=O)NC3=C(C=CC(=C3)C(=O)OC)C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CC(=O)NC3=C(C=CC(=C3)C(=O)OC)C

InChI

InChI=1S/C23H29N3O3/c1-17-5-4-6-19(13-17)15-25-9-11-26(12-10-25)16-22(27)24-21-14-20(23(28)29-3)8-7-18(21)2/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,24,27)/p+2