3,8-Diazabicyclo(3.2.1)octane, 3-(2'-hydroxyethyl)-8-((3''-phenothiazin-10''-yl)propyl)-

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Basic information

CAS: 6884-54-4
Standard SMILES: OCCN1CC2CCC(C1)N2CCCN1c2ccccc2Sc2ccccc21
InChIKey: RFCPBHVDIXXSGT-UHFFFAOYSA-N
Molecular formula: C23H29N3OS
Average molar mass: 395.6 g/mol
Monoisotopic mass: 395.20313373

Names & identifiers

Preferred name: 3,8-Diazabicyclo(3.2.1)octane, 3-(2'-hydroxyethyl)-8-((3''-phenothiazin-10''-yl)propyl)-
IUPAC: 2-[8-(3-phenothiazin-10-ylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanol
English name: 8-[3-(10H-Phenothiazin-10-yl)propyl]-3,8-diazabicyclo[3.2.1]octane-3-ethanol
Molecular formula: C23H29N3OS
Molecular weight: 395.56

Names & synonyms

BRN 05785863-(2'-Hydroxyethyl)-8-((3''-phenothiazin-10''-yl)propyl)-3,8-diazabicyclo(3.2.1)octane6884-54-43,8-Diazabicyclo(3.2.1)octane, 3-(2'-hydroxyethyl)-8-((3''-phenothiazin-10''-yl)propyl)-RefChem:272673DTXSID309885442-{8-[3-(10H-Phenothiazin-10-yl)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}ethan-1-ol8-[3-(10H-Phenothiazin-10-yl)propyl]-3,8-diazabicyclo[3.2.1]octane-3-ethanol3,8-Diazabicyclo[3.2.1]octane-3-ethanol, 8-[3-(10H-phenothiazin-10-yl)propyl]-

Database identifiers

CAS: 6884-54-4
PubChem CID: 201310
DTXSID: DTXSID30988544
Nikkaji: J40.788G

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 55.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 484

Physicochemical properties

Boiling point: 581.7 · 581.7±50.0 °C(Predicted)
Density: 1.21 · 1.210±0.06 g/cm3(Predicted)
pka: 14.96 · 14.96±0.10(Predicted)

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Compound notes

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