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87922-33-6 | Isoquinolinium,3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-, chloride (1:1)
CAS No: 87922-33-6 Catalog No: AG008C0B MDL No:
Product Description
Catalog Number:
AG008C0B
Chemical Name:
Isoquinolinium,3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-, chloride (1:1)
CAS Number:
87922-33-6
Molecular Formula:
C19H18ClNO4
Molecular Weight:
359.8035
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methylisoquinolin-2-ium;chloride
InChI:
InChI=1S/C19H18NO4.ClH/c1-20-10-14-9-18(22-3)17(21-2)8-13(14)6-15(20)12-4-5-16-19(7-12)24-11-23-16;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
InChI Key:
KFBIKWJMMKUVHY-UHFFFAOYSA-M
SMILES:
COc1cc2cc(c3ccc4c(c3)OCO4)[n+](cc2cc1OC)C.[Cl-]
NSC Number:
361598
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.092g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
359.806g/mol
Monoisotopic Mass:
359.092g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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