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179192-16-6 | Isoquinolinium, 2-[(2,5-dihydroxy-4-methylphenyl)methyl]-, chloride (1:1)
CAS No: 179192-16-6 Catalog No: AG0026UN MDL No:
Product Description
Catalog Number:
AG0026UN
Chemical Name:
Isoquinolinium, 2-[(2,5-dihydroxy-4-methylphenyl)methyl]-, chloride (1:1)
CAS Number:
179192-16-6
Molecular Formula:
C17H16ClNO2
Molecular Weight:
301.7674
IUPAC Name:
2-(isoquinolin-2-ium-2-ylmethyl)-5-methylbenzene-1,4-diol;chloride
InChI:
InChI=1S/C17H15NO2.ClH/c1-12-8-17(20)15(9-16(12)19)11-18-7-6-13-4-2-3-5-14(13)10-18;/h2-10H,11H2,1H3,(H-,19,20);1H
InChI Key:
RQGGFRSPVDJHBE-UHFFFAOYSA-N
SMILES:
Oc1cc(C)c(cc1C[n+]1ccc2c(c1)cccc2)O.[Cl-]
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.087g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
301.77g/mol
Monoisotopic Mass:
301.087g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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