1-[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium-1-olate

• ChemBase ID: 177257
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: N1=C(c2c(Sc3c1cccc3)cccc2)N1CC[N+](CC1)(CCOCCO)[O-]
• Canonical SMILES: OCCOCC[N+]1([O-])CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-24(26)11-9-23(10-12-24)21-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
• InChIKey: VVBXDYFGQNNTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium-1-olate
• IUPAC Traditional name: 1-[2-(2-hydroxyethoxy)ethyl]-4-{2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-ium-1-olate
• Synonyms: 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol N-Oxide; Quetiapine N-Oxide

Database IDs

• CAS Number: 1076199-40-0
• PubChem SID: 164233167
• PubChem CID: 29986777

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.12097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6830727
• LogD (pH = 7.4): 1.6835611
• Log P: 1.6835673
• Molar Refractivity: 116.1303 cm^3
• Polarizability: 42.881657 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan to Pale Orange Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - Q510020

Quetiapine metabolite.