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

• ChemBase ID: 199943
• Molecular Formular: C28H44BrNO4
• Molecular Mass: 538.55726
• Monoisotopic Mass: 537.24537089
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CC1CCCCCCCCCCC1.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CC1CCCCCCCCCCC1)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C28H44NO4.BrH/c1-29(2)16-15-22-18-25-27(33-20-32-25)28(31-3)26(22)24(29)19-23(30)17-21-13-11-9-7-5-4-6-8-10-12-14-21;/h18,21,24H,4-17,19-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: UYIOCVNEOUSSIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255853
• PubChem CID: 44668137

CALCULATED PROPERTIES

• Acid pKa: 17.226719
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.331661
• LogD (pH = 7.4): 2.331661
• Log P: 2.331661
• Molar Refractivity: 143.4426 cm^3
• Polarizability: 52.1295 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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