5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 198805
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCC1=CCCCC1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])CCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O5S/c1-26-10-9-15-12-16-20(32-13-31-16)21(30-2)17(15)19(26)18-22(28)25-24(33)27(23(18)29)11-8-14-6-4-3-5-7-14/h6,12,19,29H,3-5,7-11,13H2,1-2H3,(H,25,28,33)
• InChIKey: NUMJOCRWDUIPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxido-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxido-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164254715
• PubChem CID: 3527333

CALCULATED PROPERTIES

• Acid pKa: 7.3572845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4197223
• LogD (pH = 7.4): 2.8508437
• Log P: 2.9835231
• Molar Refractivity: 160.6567 cm^3
• Polarizability: 49.613243 Å^3
• Polar Surface Area: 87.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds