6-methyl-3-[(S)-(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-4-oxidanylidene-1-(pyridin-2-ylmethyl)pyridin-2-olate

Systemtic Name: 6-methyl-3-[(S)-(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-4-oxidanylidene-1-(pyridin-2-ylmethyl)pyridin-2-olate Openeye Name: 6-methyl-4-oxo-3-[(S)-p-tolyl-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-1-(2-pyridylmethyl)pyridin-2-olate CAS Name: 6-methyl-3-[(S)-(4-methylphenyl)-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-4-oxo-1-(2-pyridinylmethyl)-2-pyridinolate IUPAC Name: 6-methyl-3-[(S)-(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridin-2-olate Traditional Name: 4-keto-6-methyl-3-[(S)-p-tolyl-(4-pyridin-1-ium-2-ylpiperazino)methyl]-1-(2-pyridylmethyl)pyridin-2-olate Formula: C29H31N5O2 MolecularWeight: 481.58874

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=C(N(C(=CC2=O)C)CC3=CC=CC=N3)[O-])N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CC1=CC=C(C=C1)[C@@H](C2=C(N(C(=CC2=O)C)CC3=CC=CC=N3)[O-])N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C29H31N5O2/c1-21-9-11-23(12-10-21)28(33-17-15-32(16-18-33)26-8-4-6-14-31-26)27-25(35)19-22(2)34(29(27)36)20-24-7-3-5-13-30-24/h3-14,19,28,36H,15-18,20H2,1-2H3/t28-/m0/s1