(2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide

• ChemBase ID: 198665
• Molecular Formular: C20H36INO
• Molecular Mass: 433.41041
• Monoisotopic Mass: 433.18416278
• SMILES: C12=C(C3C(OC1C(C[N+](C)(C)C)(C)C)CCCC3)CCCC2.[I-]
• Canonical SMILES: C[N+](CC(C1OC2CCCCC2C2=C1CCCC2)(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;/h16,18-19H,6-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: JXXGDNMIEDHEFR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide
• IUPAC Traditional name: (2-{1H,2H,3H,4H,4aH,6H,7H,8H,9H,10H,10bH-cyclohexa[c]chromen-6-yl}-2-methylpropyl)trimethylazanium iodide

Database IDs

• PubChem SID: 164254575
• PubChem CID: 52993852

CALCULATED PROPERTIES

• Log P: -0.08634179
• Molar Refractivity: 105.5217 cm^3
• Polarizability: 37.31844 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.08634179
• LogD (pH = 7.4): -0.08634179

PROPERTIES

Product Information

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