methyl 4-[[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[1-(o-tolylmethyl)piperidin-1-ium-4-yl]methyl-(3-pyridylmethyl)amino]-4-oxo-butanoate CAS Name: 4-[[1-[(2-methylphenyl)methyl]-4-piperidin-1-iumyl]methyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoate Traditional Name: 4-keto-4-[[1-(2-methylbenzyl)piperidin-1-ium-4-yl]methyl-(3-pyridylmethyl)amino]butyric acid methyl ester Formula: C25H34N3O3+ MolecularWeight: 424.55576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCC(CC2)CN(CC3=CN=CC=C3)C(=O)CCC(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCC(CC2)CN(CC3=CN=CC=C3)C(=O)CCC(=O)OC

InChI

InChI=1S/C25H33N3O3/c1-20-6-3-4-8-23(20)19-27-14-11-21(12-15-27)17-28(18-22-7-5-13-26-16-22)24(29)9-10-25(30)31-2/h3-8,13,16,21H,9-12,14-15,17-19H2,1-2H3/p+1