9,10-dimethoxy-2,2,11b-trimethyl-4-(methylsulfanyl)-1H,2H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline hydroiodide

• ChemBase ID: 190342
• Molecular Formular: C18H27IN2O2S
• Molecular Mass: 462.38865
• Monoisotopic Mass: 462.08379711
• SMILES: C12(N(C(=NC(C2)(C)C)SC)CCc2c1cc(c(c2)OC)OC)C.I
• Canonical SMILES: CSC1=NC(C)(C)CC2(N1CCc1c2cc(c(c1)OC)OC)C.I
• InChI: InChI=1S/C18H26N2O2S.HI/c1-17(2)11-18(3)13-10-15(22-5)14(21-4)9-12(13)7-8-20(18)16(19-17)23-6;/h9-10H,7-8,11H2,1-6H3;1H
• InChIKey: KEQVMGPGIOGUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2,2,11b-trimethyl-4-(methylsulfanyl)-1H,2H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline hydroiodide
• IUPAC Traditional name: 9,10-dimethoxy-2,2,11b-trimethyl-4-(methylsulfanyl)-1H,6H,7H-pyrimido[4,3-a]isoquinoline hydroiodide

Database IDs

• PubChem SID: 164246252
• PubChem CID: 52993686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8689078
• LogD (pH = 7.4): 3.3151758
• Log P: 3.5516713
• Molar Refractivity: 96.6408 cm^3
• Polarizability: 37.18716 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI
• Classification: Derivatives & analogs of Natural Compounds