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

• ChemBase ID: 189983
• Molecular Formular: C21H22BrIN2O3
• Molecular Mass: 557.21945
• Monoisotopic Mass: 555.98585257
• SMILES: n1(C2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)c2c(cc1)cc(cc2)Br.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(n1ccc3c1ccc(c3)Br)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H22BrN2O3.HI/c1-24(2)9-7-14-11-17-19(27-12-26-17)20(25-3)18(14)21(24)23-8-6-13-10-15(22)4-5-16(13)23;/h4-6,8,10-11,21H,7,9,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: WEFADBCPHLZCJZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245893
• PubChem CID: 15549572

CALCULATED PROPERTIES

• Acid pKa: 19.796492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4765463
• LogD (pH = 7.4): 0.4765463
• Log P: 0.4765463
• Molar Refractivity: 118.4866 cm^3
• Polarizability: 42.647064 Å^3
• Polar Surface Area: 32.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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