6-(carbamoylmethyl)-5-[(diphenylmethyl)carbamoyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190395
• Molecular Formular: C28H30IN3O5
• Molecular Mass: 615.45937
• Monoisotopic Mass: 615.12301908
• SMILES: [N+]1(C(c2c(c3c(cc2CC1)OCO3)OC)C(=O)NC(c1ccccc1)c1ccccc1)(CC(=O)N)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)NC(c1ccccc1)c1ccccc1)[N+](CC2)(C)CC(=O)N.[I-]
• InChI: InChI=1S/C28H29N3O5.HI/c1-31(16-22(29)32)14-13-20-15-21-26(36-17-35-21)27(34-2)23(20)25(31)28(33)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2-,29,30,32,33);1H
• InChIKey: TVLGGLSFOHTGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(carbamoylmethyl)-5-[(diphenylmethyl)carbamoyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 6-(carbamoylmethyl)-5-(diphenylmethylcarbamoyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246305
• PubChem CID: 44657964

CALCULATED PROPERTIES

• Acid pKa: 11.767936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4557819
• LogD (pH = 7.4): -1.4530965
• Log P: -1.4558163
• Molar Refractivity: 145.405 cm^3
• Polarizability: 52.29173 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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