5-(3-{4-bromo-2-[(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: 191914
• Molecular Formular: C28H27BrClN3O7
• Molecular Mass: 632.88688
• Monoisotopic Mass: 631.0720899
• SMILES: C1(=Cc2c(ccc(c2)Br)OCC#CC2c3c(c4c(cc3CC[NH+]2C)OCO4)OC)C(=O)N(C(=O)N(C1=O)C)C.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccc(cc1C=C1C(=O)N(C)C(=O)N(C1=O)C)Br)[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C28H26BrN3O7.ClH/c1-30-10-9-16-14-22-24(39-15-38-22)25(36-4)23(16)20(30)6-5-11-37-21-8-7-18(29)12-17(21)13-19-26(33)31(2)28(35)32(3)27(19)34;/h7-8,12-14,20H,9-11,15H2,1-4H3;1H
• InChIKey: YUUBLJIYZOCWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-bromo-2-[(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-bromo-2-[(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: 164247824
• PubChem CID: 44659516

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.812171
• LogD (pH = 7.4): 3.5949745
• Log P: 3.6240165
• Molar Refractivity: 157.4225 cm^3
• Polarizability: 55.416134 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