5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 189208
• Molecular Formular: C21H22BrIN2O3
• Molecular Mass: 557.21945
• Monoisotopic Mass: 555.98585257
• SMILES: c1(C2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)c2c([nH]c1)ccc(c2)Br.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1c[nH]c3c1cc(Br)cc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H22BrN2O3.HI/c1-24(2)7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(24)15-10-23-16-5-4-13(22)9-14(15)16;/h4-5,8-10,19,23H,6-7,11H2,1-3H3;1H/q+1;/p-1
• InChIKey: XVXMIAYVEHNVGN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-(5-bromo-1H-indol-3-yl)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164245118
• PubChem CID: 44658116

CALCULATED PROPERTIES

• Acid pKa: 14.159373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09048852
• LogD (pH = 7.4): -0.09048859
• Log P: -0.090488516
• Molar Refractivity: 119.0461 cm^3
• Polarizability: 42.644676 Å^3
• Polar Surface Area: 43.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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