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189129-17-7 | Isoquinolinium, 2-(5-formyl-2,3-dihydro-2-oxo-4-thiazolyl)-, perchlorate (1:1)
CAS No: 189129-17-7 Catalog No: AG002HWI MDL No:
Product Description
Catalog Number:
AG002HWI
Chemical Name:
Isoquinolinium, 2-(5-formyl-2,3-dihydro-2-oxo-4-thiazolyl)-, perchlorate (1:1)
CAS Number:
189129-17-7
Molecular Formula:
C13H9ClN2O6S
Molecular Weight:
356.7384
IUPAC Name:
4-isoquinolin-2-ium-2-yl-2-oxo-3H-1,3-thiazole-5-carbaldehyde;perchlorate
InChI:
InChI=1S/C13H8N2O2S.ClHO4/c16-8-11-12(14-13(17)18-11)15-6-5-9-3-1-2-4-10(9)7-15;2-1(3,4)5/h1-8H;(H,2,3,4,5)
InChI Key:
CASHQWHQVOLDRL-UHFFFAOYSA-N
SMILES:
[O-][Cl](=O)(=O)=O.O=Cc1sc(=O)[nH]c1[n+]1ccc2c(c1)cccc2
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.987g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.733g/mol
Monoisotopic Mass:
355.987g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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