3-(2-methylphenyl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

Systemtic Name: 3-(2-methylphenyl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Openeye Name: 3-(o-tolyl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one CAS Name: 3-(2-methylphenyl)-2-[2-(1-piperidin-1-iumyl)ethylthio]-5H-pyrimido[5,4-b]indol-4-one IUPAC Name: 3-(2-methylphenyl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one Traditional Name: 3-(o-tolyl)-2-(2-piperidin-1-ium-1-ylethylthio)-5H-pyrimid[5,4-b]indol-4-one Formula: C24H27N4OS+ MolecularWeight: 419.56238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCCC5

Isomeric SMILES

CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC[NH+]5CCCCC5

InChI

InChI=1S/C24H26N4OS/c1-17-9-3-6-12-20(17)28-23(29)22-21(18-10-4-5-11-19(18)25-22)26-24(28)30-16-15-27-13-7-2-8-14-27/h3-6,9-12,25H,2,7-8,13-16H2,1H3/p+1