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87447-54-9 | Isoquinolinium, 2-[(dodecylthio)methyl]-, chloride
CAS No: 87447-54-9 Catalog No: AG004KC4 MDL No:
Product Description
Catalog Number:
AG004KC4
Chemical Name:
Isoquinolinium, 2-[(dodecylthio)methyl]-, chloride
CAS Number:
87447-54-9
Molecular Formula:
C22H34ClNS
Molecular Weight:
380.0301
IUPAC Name:
2-(dodecylsulfanylmethyl)isoquinolin-2-ium;chloride
InChI:
InChI=1S/C22H34NS.ClH/c1-2-3-4-5-6-7-8-9-10-13-18-24-20-23-17-16-21-14-11-12-15-22(21)19-23;/h11-12,14-17,19H,2-10,13,18,20H2,1H3;1H/q+1;/p-1
InChI Key:
PWKGIPPTJJQNNE-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCSC[n+]1ccc2c(c1)cccc2.[Cl-]
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.21g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
380.031g/mol
Monoisotopic Mass:
379.21g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
29.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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