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92596-54-8 | Isoquinolinium, 2-octadecyl-, chloride
CAS No: 92596-54-8 Catalog No: AG0063CG MDL No:
Product Description
Catalog Number:
AG0063CG
Chemical Name:
Isoquinolinium, 2-octadecyl-, chloride
CAS Number:
92596-54-8
Molecular Formula:
C27H44ClN
Molecular Weight:
418.0980
IUPAC Name:
2-octadecylisoquinolin-2-ium;chloride
InChI:
InChI=1S/C27H44N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-28-24-22-26-20-17-18-21-27(26)25-28;/h17-18,20-22,24-25H,2-16,19,23H2,1H3;1H/q+1;/p-1
InChI Key:
JJJJXCDUOIKCQA-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCC[n+]1ccc2c(c1)cccc2.[Cl-]
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.316g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.106g/mol
Monoisotopic Mass:
417.316g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
3.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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