5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol hydrochloride

• ChemBase ID: 185233
• Molecular Formular: C19H34ClNO2
• Molecular Mass: 343.93176
• Monoisotopic Mass: 343.22780701
• SMILES: C12(C3C(C4C(CC3)(C(CC4)O)C)CCC1N(CC2)CCO)C.Cl
• Canonical SMILES: OCCN1CCC2(C1CCC1C2CCC2(C1CCC2O)C)C.Cl
• InChI: InChI=1S/C19H33NO2.ClH/c1-18-9-10-20(11-12-21)16(18)5-3-13-14-4-6-17(22)19(14,2)8-7-15(13)18;/h13-17,21-22H,3-12H2,1-2H3;1H
• InChIKey: WWTCUKDZEAQQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecan-13-ol hydrochloride
• IUPAC Traditional name: 5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecan-13-ol hydrochloride

Database IDs

• PubChem SID: 164241143
• PubChem CID: 24747713

CALCULATED PROPERTIES

• Acid pKa: 15.592703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2644839
• LogD (pH = 7.4): -0.328553
• Log P: 2.1923454
• Molar Refractivity: 88.8163 cm^3
• Polarizability: 35.57383 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds