1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride

• ChemBase ID: 183747
• Molecular Formular: C22H32ClNO
• Molecular Mass: 361.94858
• Monoisotopic Mass: 361.21724233
• SMILES: [N+]1(CC2[C@@H]3C(=CC[C@@H](C3)CO2)C)(Cc2ccccc2)CCCCC1.[Cl-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)C[N+]1(CCCCC1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C22H32NO.ClH/c1-18-10-11-20-14-21(18)22(24-17-20)16-23(12-6-3-7-13-23)15-19-8-4-2-5-9-19;/h2,4-5,8-10,20-22H,3,6-7,11-17H2,1H3;1H/q+1;/p-1/t20-,21-,22?;/m1./s1
• InChIKey: ZPOQRPOVWOMBHJ-ROYOYFNFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride

Database IDs

• PubChem SID: 164239657
• PubChem CID: 52993325

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.058057822
• LogD (pH = 7.4): 0.058057822
• Log P: 0.058057822
• Molar Refractivity: 112.6526 cm^3
• Polarizability: 39.553684 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds