5-(3-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy}prop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

• ChemBase ID: 192168
• Molecular Formular: C28H28ClN3O7
• Molecular Mass: 553.99082
• Monoisotopic Mass: 553.16157793
• SMILES: C1(=Cc2ccc(cc2)OCC#CC2c3c(c4c(cc3CC[NH+]2C)OCO4)OC)C(=O)N(C(=O)N(C1=O)C)C.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccc(cc1)C=C1C(=O)N(C)C(=O)N(C1=O)C)[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C28H27N3O7.ClH/c1-29-12-11-18-15-22-24(38-16-37-22)25(35-4)23(18)21(29)6-5-13-36-19-9-7-17(8-10-19)14-20-26(32)30(2)28(34)31(3)27(20)33;/h7-10,14-15,21H,11-13,16H2,1-4H3;1H
• InChIKey: DECUNHCJEOXYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy}prop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• IUPAC Traditional name: 5-(3-{4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy}prop-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

Database IDs

• PubChem SID: 164248078
• PubChem CID: 44656247

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0367732
• LogD (pH = 7.4): 2.825709
• Log P: 2.8552637
• Molar Refractivity: 149.7997 cm^3
• Polarizability: 52.56513 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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