3,8-Diazabicyclo(3.2.1)octane-3-ethanol, 8-(3-(phenothiazin-10-yl)propyl)-, dihydrochloride

HCID 201309

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Basic information

CAS: 5798-14-1
Standard SMILES: Cl.Cl.OCCN1CC2CCC(C1)N2CCCN1c2ccccc2Sc2ccccc21
InChIKey: VYIDEKCKRBYLPW-UHFFFAOYSA-N
Molecular formula: C23H31Cl2N3OS
Average molar mass: 468.5 g/mol
Monoisotopic mass: 467.1564892

Names & identifiers

Preferred name: 3,8-Diazabicyclo(3.2.1)octane-3-ethanol, 8-(3-(phenothiazin-10-yl)propyl)-, dihydrochloride
IUPAC: 2-[8-(3-phenothiazin-10-ylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanol;dihydrochloride

Names & synonyms

8-(3-(Phenothiazin-10-yl)propyl)-3,8-diazabicyclo(3.2.1)octane-3-ethanol, dihydrochloride5798-14-13,8-Diazabicyclo(3.2.1)octane-3-ethanol, 8-(3-(phenothiazin-10-yl)propyl)-, dihydrochlorideRefChem:272736DTXSID309735512-{8-[3-(10H-Phenothiazin-10-yl)propyl]-3,8-diazabicyclo[3.2.1]octan-3-yl}ethan-1-ol--hydrogen chloride (1/2)

Database identifiers

CAS: 5798-14-1
PubChem CID: 201309
DTXSID: DTXSID30973551

Properties

Computed structural properties

Topological polar surface area: 55.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 30
Formal charge: 0
Complexity: 484

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