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87447-52-7 | Isoquinolinium, 2-[(hexylthio)methyl]-, chloride
CAS No: 87447-52-7 Catalog No: AG004FUD MDL No:
Product Description
Catalog Number:
AG004FUD
Chemical Name:
Isoquinolinium, 2-[(hexylthio)methyl]-, chloride
CAS Number:
87447-52-7
Molecular Formula:
C16H22ClNS
Molecular Weight:
295.8706
IUPAC Name:
2-(hexylsulfanylmethyl)isoquinolin-2-ium;chloride
InChI:
InChI=1S/C16H22NS.ClH/c1-2-3-4-7-12-18-14-17-11-10-15-8-5-6-9-16(15)13-17;/h5-6,8-11,13H,2-4,7,12,14H2,1H3;1H/q+1;/p-1
InChI Key:
GEOCUMMPRRUBEE-UHFFFAOYSA-M
SMILES:
CCCCCCSC[n+]1ccc2c(c1)cccc2.[Cl-]
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.116g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.869g/mol
Monoisotopic Mass:
295.116g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
29.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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