4-amino-2-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylquinolin-1-ium iodide

• ChemBase ID: 190160
• Molecular Formular: C23H26IN3O3
• Molecular Mass: 519.37531
• Monoisotopic Mass: 519.10188971
• SMILES: [n+]1(c(CC2c3c(c4c(cc3CCN2C)OCO4)OC)cc(c2c1cccc2)N)C.[I-]
• Canonical SMILES: COc1c2c(CCN(C2Cc2cc(N)c3c([n+]2C)cccc3)C)cc2c1OCO2.[I-]
• InChI: InChI=1S/C23H25N3O3.HI/c1-25-9-8-14-10-20-22(29-13-28-20)23(27-3)21(14)19(25)12-15-11-17(24)16-6-4-5-7-18(16)26(15)2;/h4-7,10-11,19,24H,8-9,12-13H2,1-3H3;1H
• InChIKey: LGCUJRQJNIIDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylquinolin-1-ium iodide
• IUPAC Traditional name: 4-amino-2-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-1-methylquinolin-1-ium iodide

Database IDs

• PubChem SID: 164246070
• PubChem CID: 12051687

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8382685
• LogD (pH = 7.4): -2.2305706
• Log P: -1.91412
• Molar Refractivity: 113.8765 cm^3
• Polarizability: 44.512356 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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