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Search term: QWFARVILYDPYBN-UHFFFAOYAD
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Inherent Properties, Identifiers and References
ChemSpider ID: 174664
Empirical Formula: C26H35ClN2S
Molecular Weight: 443.0875
Nominal Mass: 442 Da
Average Mass: 443.0875 Da
Monoisotopic Mass: 442.220947 Da
Systematic Name: 10-[3-(9-azaspiro[5.5]undecan-9-yl)propyl]-1-methyl-phenothiazine​ hydrochloride
SMILES: Cl.S2c1ccccc1N(c3c2cccc3C)CCCN5CCC4(CCCCC4)CC5
InChI: InChI=1/C26H34N2S.ClH/c1-21-9-7-12-24-25(21)28(22-10-3-4-11-23(22​)29-24)18-8-17-27-19-15-26(16-20-27)13-5-2-6-14-26;/h3-4,7,9-12H,​2,5-6,8,13-20H2,1H3;1H
InChIKey: QWFARVILYDPYBN-UHFFFAOYAD
Std. InChI: InChI=1S/C26H34N2S.ClH/c1-21-9-7-12-24-25(21)28(22-10-3-4-11-23(2​2)29-24)18-8-17-27-19-15-26(16-20-27)13-5-2-6-14-26;/h3-4,7,9-12H​,2,5-6,8,13-20H2,1H3;1H
Std. InChIKey: QWFARVILYDPYBN-UHFFFAOYSA-N
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10-(3-(3-​Azaspiro(​5.5)undec​-3-yl)pro​pyl)-1-me​thyl-phen​othiazine​ hydrochl​oride

6663-52-1 [RN]

Phenothia​zine, 10-​(3-(3-aza​spiro(5.5​)undec-3-​yl)propyl​)-1-methy​l-, hydro​chloride

ACD/LogP: 8.51 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 31.78 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 289.7 °C Enthalpy of Vaporization: 83.67 kJ/mol
Boiling Point: 555.4 °C at 760 mmHg Vapour Pressure: 2.24E-12 mmHg at 25°C