benzyl(methyl)(propan-2-yl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azanium iodide

• ChemBase ID: 190500
• Molecular Formular: C29H38INO2
• Molecular Mass: 559.52199
• Monoisotopic Mass: 559.19472746
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CC[N+](Cc1ccccc1)(C(C)C)C)C.[I-]
• Canonical SMILES: CC([N+](Cc1ccccc1)(CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)C)C.[I-]
• InChI: InChI=1S/C29H38NO2.HI/c1-22(2)30(6,21-23-13-8-7-9-14-23)20-12-18-29(5)19-17-25-27(32-29)24-15-10-11-16-26(24)31-28(25,3)4;/h7-11,13-16,22,25,27H,17,19-21H2,1-6H3;1H/q+1;/p-1
• InChIKey: GRPQZUWGNUHTQF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(methyl)(propan-2-yl)(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azanium iodide
• IUPAC Traditional name: benzyl(isopropyl)methyl(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azanium iodide

Database IDs

• PubChem SID: 164246410
• PubChem CID: 44657069

CALCULATED PROPERTIES

• Acid pKa: 17.330883
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.955416
• LogD (pH = 7.4): 1.955416
• Log P: 1.955416
• Molar Refractivity: 143.5822 cm^3
• Polarizability: 51.534763 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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