1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide

• ChemBase ID: 189327
• Molecular Formular: C25H36INO2
• Molecular Mass: 509.46331
• Monoisotopic Mass: 509.1790774
• SMILES: C12C([C@@](Oc3c1cccc3)(CC)C)CCC(O2)(C#CC[N+]1(C)CCCCC1)C.[I-]
• Canonical SMILES: CC[C@]1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CC[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C25H36NO2.HI/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25;/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3;1H/q+1;/p-1/t21?,23?,24?,25-;/m0./s1
• InChIKey: UAONHDWQJGNBAC-LETKLXPASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide
• IUPAC Traditional name: 1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164245237
• PubChem CID: 52993647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8304483
• LogD (pH = 7.4): 0.8304483
• Log P: 0.8304483
• Molar Refractivity: 126.4682 cm^3
• Polarizability: 44.87546 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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