bis(5-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) hydrate dibromide

• ChemBase ID: 198733
• Molecular Formular: C48H58Br2N2O11S2
• Molecular Mass: 1062.91892
• Monoisotopic Mass: 1060.18487669
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1sc(C#CC(O)(C)C)cc1.c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1sc(C#CC(O)(C)C)cc1.[Br-].[Br-].O
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(s1)C#CC(O)(C)C)[N+](CC2)(C)C.COc1c2OCOc2cc2c1C(CC(=O)c1ccc(s1)C#CC(O)(C)C)[N+](CC2)(C)C.O.[Br-].[Br-]
• InChI: InChI=1S/2C24H28NO5S.2BrH.H2O/c2*1-24(2,27)10-8-16-6-7-20(31-16)18(26)13-17-21-15(9-11-25(17,3)4)12-19-22(23(21)28-5)30-14-29-19;;;/h2*6-7,12,17,27H,9,11,13-14H2,1-5H3;2*1H;1H2/q2*+1;;;/p-2
• InChIKey: IRRDKOTUIDZULL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) hydrate dibromide
• IUPAC Traditional name: bis(5-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-oxoethyl}-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) hydrate dibromide

Database IDs

• PubChem SID: 164254643
• PubChem CID: 52993855

CALCULATED PROPERTIES

• Acid pKa: 13.375807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76427436
• LogD (pH = 7.4): -0.7642694
• Log P: -0.7642744
• Molar Refractivity: 128.5041 cm^3
• Polarizability: 45.922207 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-, 0,5 H2O
• Classification: Derivatives & analogs of Natural Compounds