4-methyl-4-(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)morpholin-4-ium iodide

• ChemBase ID: 187713
• Molecular Formular: C23H32INO3
• Molecular Mass: 497.40955
• Monoisotopic Mass: 497.14269189
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CC[N+]1(CCOCC1)C)C.[I-]
• Canonical SMILES: C[N+]1(CCOCC1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C.[I-]
• InChI: InChI=1S/C23H32NO3.HI/c1-22(2)19-10-12-23(3,11-7-13-24(4)14-16-25-17-15-24)27-21(19)18-8-5-6-9-20(18)26-22;/h5-6,8-9,19,21H,10,12-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: AFGGIMXXKICTKN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(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)morpholin-4-ium iodide
• IUPAC Traditional name: 4-methyl-4-(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)morpholin-4-ium iodide

Database IDs

• PubChem SID: 164243623
• PubChem CID: 44657150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7609406
• LogD (pH = 7.4): -0.7609406
• Log P: -0.7609406
• Molar Refractivity: 118.8767 cm^3
• Polarizability: 41.869137 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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