1-methyl-1-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-ylmethyl}piperidin-1-ium iodide

• ChemBase ID: 191610
• Molecular Formular: C20H34INO
• Molecular Mass: 431.39453
• Monoisotopic Mass: 431.16851271
• SMILES: C12=CCCCC1C(OC1C2CCCC1)C[N+]1(C)CCCCC1.[I-]
• Canonical SMILES: C[N+]1(CCCCC1)CC1OC2CCCCC2C2=CCCCC12.[I-]
• InChI: InChI=1S/C20H34NO.HI/c1-21(13-7-2-8-14-21)15-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)22-20;/h9,17-20H,2-8,10-15H2,1H3;1H/q+1;/p-1
• InChIKey: DZGHPBULJZTICQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidin-1-ium iodide
• IUPAC Traditional name: 1-methyl-1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidin-1-ium iodide

Database IDs

• PubChem SID: 164247520
• PubChem CID: 44656260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.30190644
• LogD (pH = 7.4): -0.30190644
• Log P: -0.30190644
• Molar Refractivity: 104.3826 cm^3
• Polarizability: 36.582027 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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