1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide

• ChemBase ID: 182637
• Molecular Formular: C23H40INO2
• Molecular Mass: 489.47367
• Monoisotopic Mass: 489.21037753
• SMILES: C1(OC(C[N+]2(C)CCCCC2)CO1)C1C(CC(=CC1)CCC=C(C)C)C.[I-]
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)C1OCC(O1)C[N+]1(C)CCCCC1)C.[I-]
• InChI: InChI=1S/C23H40NO2.HI/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24;/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: JKPGALPFTLMEAT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide
• IUPAC Traditional name: 1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide

Database IDs

• PubChem SID: 164238547
• PubChem CID: 44654733

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.82647365
• LogD (pH = 7.4): 0.82647365
• Log P: 0.82647365
• Molar Refractivity: 122.1195 cm^3
• Polarizability: 43.285633 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds