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

Systemtic Name: 3-[(S)-(3-methoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-6-methyl-4-oxidanylidene-1-(pyridin-3-ylmethyl)pyridin-2-olate Openeye Name: 3-[(S)-(3-methoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1-(3-pyridylmethyl)pyridin-2-olate CAS Name: 3-[(S)-(3-methoxyphenyl)-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-6-methyl-4-oxo-1-(3-pyridinylmethyl)-2-pyridinolate IUPAC Name: 3-[(S)-(3-methoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridin-2-olate Traditional Name: 4-keto-3-[(S)-(3-methoxyphenyl)-(4-pyridin-1-ium-2-ylpiperazino)methyl]-6-methyl-1-(3-pyridylmethyl)pyridin-2-olate Formula: C29H31N5O3 MolecularWeight: 497.58814

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C(N1CC2=CN=CC=C2)[O-])C(C3=CC(=CC=C3)OC)N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CC1=CC(=O)C(=C(N1CC2=CN=CC=C2)[O-])[C@H](C3=CC(=CC=C3)OC)N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C29H31N5O3/c1-21-17-25(35)27(29(36)34(21)20-22-7-6-11-30-19-22)28(23-8-5-9-24(18-23)37-2)33-15-13-32(14-16-33)26-10-3-4-12-31-26/h3-12,17-19,28,36H,13-16,20H2,1-2H3/t28-/m0/s1