5-[2-(1,2-dihydroacenaphthylen-5-yl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase ID: 201697
• Molecular Formular: C27H28BrNO4
• Molecular Mass: 510.41952
• Monoisotopic Mass: 509.12017038
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c2c3c(cc1)CCc3ccc2.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc3c4c1cccc4CC3)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C27H28NO4.BrH/c1-28(2)12-11-18-13-23-26(32-15-31-23)27(30-3)25(18)21(28)14-22(29)19-10-9-17-8-7-16-5-4-6-20(19)24(16)17;/h4-6,9-10,13,21H,7-8,11-12,14-15H2,1-3H3;1H/q+1;/p-1
• InChIKey: HORMXXHJRQKUJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257607
• PubChem CID: 44667585

CALCULATED PROPERTIES

• Acid pKa: 14.689424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33935246
• LogD (pH = 7.4): 0.33935252
• Log P: 0.33935246
• Molar Refractivity: 135.0557 cm^3
• Polarizability: 48.803047 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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