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

Systemtic Name: methyl 4-[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[4-(m-tolylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[4-[(3-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[4-(3-methylbenzyl)piperazine-1,4-diium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C22H29N3O3+2 MolecularWeight: 383.48396

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3/c1-17-4-3-5-18(14-17)15-24-10-12-25(13-11-24)16-21(26)23-20-8-6-19(7-9-20)22(27)28-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,26)/p+2