1,1-bis[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 chloride

• ChemBase ID: 162305
• Molecular Formular: C25H34ClN3O4S
• Molecular Mass: 508.07316
• Monoisotopic Mass: 507.19585526
• SMILES: N1=C(c2c(Sc3c1cccc3)cccc2)N1CC[N+](CC1)(CCOCCO)CCOCCO.[Cl-]
• Canonical SMILES: OCCOCC[N+]1(CCOCCO)CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2.[Cl-]
• InChI: InChI=1S/C25H34N3O4S.ClH/c29-15-19-31-17-13-28(14-18-32-20-16-30)11-9-27(10-12-28)25-21-5-1-3-7-23(21)33-24-8-4-2-6-22(24)26-25;/h1-8,29-30H,9-20H2;1H/q+1;/p-1
• InChIKey: QAHNZRHSOQCNCU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis[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 chloride
• IUPAC Traditional name: 1,1-bis[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 chloride
• Synonyms: 4-Dibenzo[b,f][1,4]thiazepin-11-yl-1,1-Bis[2-(2-hydroxyethoxy)ethyl]piperazine; Quetiapine-N-Di(ethoxyethanol) Chloride; N,N-Bis[2-(2-hydroxyethoxy)ethyl] Quetiapine Chloride

Database IDs

• PubChem SID: 162256440
• PubChem CID: 71314077

CALCULATED PROPERTIES

• Acid pKa: 14.819776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.09212
• LogD (pH = 7.4): -2.0914795
• Log P: -2.0914717
• Molar Refractivity: 147.3348 cm^3
• Polarizability: 51.36596 Å^3
• Polar Surface Area: 74.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B443830

N,N-Bis[2-(2-hydroxyethoxy)ethyl] Quetiapine Chloride is an impurity of Quetiapine (Q510000).