4-methoxy-6-methyl-5-[(2,4,6-trinitrophenyl)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 191222
• Molecular Formular: C19H18N4O9
• Molecular Mass: 446.36762
• Monoisotopic Mass: 446.10737818
• SMILES: c1(c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2Cc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C19H18N4O9/c1-20-4-3-10-5-16-18(32-9-31-16)19(30-2)17(10)15(20)8-12-13(22(26)27)6-11(21(24)25)7-14(12)23(28)29/h5-7,15H,3-4,8-9H2,1-2H3
• InChIKey: JLAHHIWZGARIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[(2,4,6-trinitrophenyl)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[(2,4,6-trinitrophenyl)methyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164247132
• PubChem CID: 3823099

CALCULATED PROPERTIES

• Acid pKa: 16.811108
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.3398936
• LogD (pH = 7.4): 3.2691896
• Log P: 3.3129473
• Molar Refractivity: 111.1523 cm^3
• Polarizability: 40.623352 Å^3
• Polar Surface Area: 168.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds