4-methoxy-6,6-dimethyl-5-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 191067
• Molecular Formular: C26H29IN4O6
• Molecular Mass: 620.43613
• Monoisotopic Mass: 620.11318267
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)/C1=O)c1ccc(cc1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CN/C=C/1\C(=O)NC(=O)N(C1=O)c1ccc(cc1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C26H28N4O6.HI/c1-15-5-7-17(8-6-15)29-25(32)18(24(31)28-26(29)33)12-27-13-19-21-16(9-10-30(19,2)3)11-20-22(23(21)34-4)36-14-35-20;/h5-8,11-12,19H,9-10,13-14H2,1-4H3,(H-,27,28,31,32,33);1H
• InChIKey: NBAIBOYVYXVDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 4-methoxy-6,6-dimethyl-5-[({[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246977
• PubChem CID: 44658826

CALCULATED PROPERTIES

• Acid pKa: 7.535463
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0237126
• LogD (pH = 7.4): -1.2511865
• Log P: -2.0736938
• Molar Refractivity: 142.2332 cm^3
• Polarizability: 50.2717 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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