1-methyl-4-{5-methyl-2-oxido-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate

• ChemBase ID: 175628
• Molecular Formular: C17H19N4O2S-
• Molecular Mass: 343.42336
• Monoisotopic Mass: 343.12287187
• SMILES: C1(=Nc2c(N(c3c1cc(s3)C)[O-])cccc2)N1CC[N+](CC1)([O-])C
• Canonical SMILES: Cc1sc2c(c1)C(=Nc1c(N2[O-])cccc1)N1CC[N+](CC1)([O-])C
• InChI: InChI=1S/C17H19N4O2S/c1-12-11-13-16(19-7-9-21(2,23)10-8-19)18-14-5-3-4-6-15(14)20(22)17(13)24-12/h3-6,11H,7-10H2,1-2H3/q-1
• InChIKey: UVZDGPAGZSZHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-methyl-2-oxido-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• IUPAC Traditional name: 1-methyl-4-{5-methyl-2-oxido-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• Synonyms: Olanzapine N,N-Dioxide

Database IDs

• PubChem SID: 164231538
• PubChem CID: 71751202

CALCULATED PROPERTIES

• Acid pKa: 13.576094
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8479064
• LogD (pH = 7.4): 1.8483934
• Log P: 1.8484
• Molar Refractivity: 106.8808 cm^3
• Polarizability: 34.92823 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O253785

A degradation product of Olanzapine (O253750).