trimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.02,7]tetradec-13-en-9-yl}propyl)azanium iodide

• ChemBase ID: 200130
• Molecular Formular: C20H36INO
• Molecular Mass: 433.41041
• Monoisotopic Mass: 433.18416278
• SMILES: C1(OC2C(C3C1CCC=C3)CCCC2)C(C[N+](C)(C)C)(C)C.[I-]
• Canonical SMILES: C[N+](CC(C1OC2CCCCC2C2C1CCC=C2)(C)C)(C)C.[I-]
• InChI: InChI=1S/C20H36NO.HI/c1-20(2,14-21(3,4)5)19-17-12-7-6-10-15(17)16-11-8-9-13-18(16)22-19;/h6,10,15-19H,7-9,11-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: XYXXTRWLWDWCGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-13-en-9-yl}propyl)azanium iodide
• IUPAC Traditional name: trimethyl(2-methyl-2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-13-en-9-yl}propyl)azanium iodide

Database IDs

• PubChem SID: 164256040
• PubChem CID: 52993876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.076979876
• LogD (pH = 7.4): -0.076979876
• Log P: -0.076979876
• Molar Refractivity: 106.1319 cm^3
• Polarizability: 37.31844 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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