4-methoxy-6,6-dimethyl-5-(2-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}ethynyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190407
• Molecular Formular: C30H36INO5
• Molecular Mass: 617.51501
• Monoisotopic Mass: 617.16382126
• SMILES: c12c(c3c(cc2CC[N+](C1C#CC1(OC2C(C(Oc4c2cccc4)(C)C)CC1)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CC1(C)CCC3C(O1)c1ccccc1OC3(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C30H36NO5.HI/c1-29(2)21-11-14-30(3,36-26(21)20-9-7-8-10-23(20)35-29)15-12-22-25-19(13-16-31(22,4)5)17-24-27(28(25)32-6)34-18-33-24;/h7-10,17,21-22,26H,11,13-14,16,18H2,1-6H3;1H/q+1;/p-1
• InChIKey: HWKMRFQLGZSECP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-(2-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}ethynyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6,6-dimethyl-5-(2-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}ethynyl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246317
• PubChem CID: 44657878

CALCULATED PROPERTIES

• Acid pKa: 18.441116
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.74725074
• LogD (pH = 7.4): 0.74725074
• Log P: 0.74725074
• Molar Refractivity: 149.6247 cm^3
• Polarizability: 53.821228 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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