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2053-26-1 | Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, sulfate (1:1)
CAS No: 2053-26-1 Catalog No: AG0029ZA MDL No:
Product Description
Catalog Number:
AG0029ZA
Chemical Name:
Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, sulfate (1:1)
CAS Number:
2053-26-1
Molecular Formula:
C20H23NO8S
Molecular Weight:
437.4635
IUPAC Name:
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;sulfuric acid
InChI:
InChI=1S/C20H21NO4.H2O4S/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2,3)4/h5-8,10-12H,9H2,1-4H3;(H2,1,2,3,4)
InChI Key:
KYFCEOITJFJQGT-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
EC Number:
218-149-7
UNII:
7A476JZB2T
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
437.114g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
437.463g/mol
Monoisotopic Mass:
437.114g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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