9-[(2E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase ID: 190517
• Molecular Formular: C27H32BrNO8
• Molecular Mass: 578.44888
• Monoisotopic Mass: 577.13112899
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(c(cc1)OCC)OC)CC[N+](C2)(CC(=O)OC)C.[Br-]
• Canonical SMILES: CCOc1ccc(cc1OC)/C=C/C(=O)c1c2CC[N+](Cc2c(c2c1OCO2)OC)(C)CC(=O)OC.[Br-]
• InChI: InChI=1S/C27H32NO8.BrH/c1-6-34-21-10-8-17(13-22(21)31-3)7-9-20(29)24-18-11-12-28(2,15-23(30)32-4)14-19(18)25(33-5)27-26(24)35-16-36-27;/h7-10,13H,6,11-12,14-16H2,1-5H3;1H/q+1;/p-1/b9-7+
• InChIKey: AAYHHYYCXHQPFN-BXTVWIJMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC Traditional name: 9-[(2E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-4-methoxy-6-(2-methoxy-2-oxoethyl)-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

Database IDs

• PubChem SID: 164246427
• PubChem CID: 44659546

CALCULATED PROPERTIES

• Acid pKa: 14.697661
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.159821
• LogD (pH = 7.4): -1.1598209
• Log P: -1.159821
• Molar Refractivity: 145.4017 cm^3
• Polarizability: 51.54105 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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