1-methyl-1-{3-[(2R)-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}piperidin-1-ium iodide

• ChemBase ID: 190673
• Molecular Formular: C24H34INO2
• Molecular Mass: 495.43673
• Monoisotopic Mass: 495.16342733
• SMILES: [C@@H]12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CC[N+]1(C)CCCCC1)C.[I-]
• Canonical SMILES: C[N+]1(CCCCC1)CC#CC1(C)CCC2[C@@H](O1)c1ccccc1OC2(C)C.[I-]
• InChI: InChI=1S/C24H34NO2.HI/c1-23(2)20-13-15-24(3,14-10-18-25(4)16-8-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23;/h6-7,11-12,20,22H,5,8-9,13,15-18H2,1-4H3;1H/q+1;/p-1/t20?,22-,24?;/m0./s1
• InChIKey: HIRANMDHHYDLKB-SFTHPIBUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-{3-[(2R)-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}piperidin-1-ium iodide
• IUPAC Traditional name: 1-methyl-1-{3-[(2R)-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}piperidin-1-ium iodide

Database IDs

• PubChem SID: 164246583
• PubChem CID: 52993706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30792597
• LogD (pH = 7.4): 0.30792597
• Log P: 0.30792597
• Molar Refractivity: 121.9442 cm^3
• Polarizability: 43.030872 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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