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114077-16-6 | Isoquinolinium, 2-(3-hydroxypropyl)-
CAS No: 114077-16-6 Catalog No: AG000AHC MDL No:
Product Description
Catalog Number:
AG000AHC
Chemical Name:
Isoquinolinium, 2-(3-hydroxypropyl)-
CAS Number:
114077-16-6
Molecular Formula:
C12H14NO+
Molecular Weight:
188.2457
IUPAC Name:
3-isoquinolin-2-ium-2-ylpropan-1-ol
InChI:
InChI=1S/C12H14NO/c14-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-6,8,10,14H,3,7,9H2/q+1
InChI Key:
HFKVAWVCLPSORH-UHFFFAOYSA-N
SMILES:
OCCC[n+]1ccc2c(c1)cccc2
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.108g/mol
Formal Charge:
1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.25g/mol
Monoisotopic Mass:
188.108g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
24.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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