5-(carbamoylamino)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 194503
• Molecular Formular: C14H20IN3O4
• Molecular Mass: 421.23077
• Monoisotopic Mass: 421.04985414
• SMILES: C1(c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC)NC(=O)N.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(NC(=O)N)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C14H19N3O4.HI/c1-17(2)5-4-8-6-9-11(21-7-20-9)12(19-3)10(8)13(17)16-14(15)18;/h6,13H,4-5,7H2,1-3H3,(H2-,15,16,18);1H
• InChIKey: XWXJNKHODHJMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carbamoylamino)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-(carbamoylamino)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164250413
• PubChem CID: 44658699

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.7280428
• LogD (pH = 7.4): -3.727646
• Log P: -3.728048
• Molar Refractivity: 86.8619 cm^3
• Polarizability: 29.418484 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.6324415
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds