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87447-50-5 | Isoquinolinium, 2-[(butylthio)methyl]-, chloride
CAS No: 87447-50-5 Catalog No: AG004HHT MDL No:
Product Description
Catalog Number:
AG004HHT
Chemical Name:
Isoquinolinium, 2-[(butylthio)methyl]-, chloride
CAS Number:
87447-50-5
Molecular Formula:
C14H18ClNS
Molecular Weight:
267.8174
IUPAC Name:
2-(butylsulfanylmethyl)isoquinolin-2-ium;chloride
InChI:
InChI=1S/C14H18NS.ClH/c1-2-3-10-16-12-15-9-8-13-6-4-5-7-14(13)11-15;/h4-9,11H,2-3,10,12H2,1H3;1H/q+1;/p-1
InChI Key:
PVWRXEUHDMVHSO-UHFFFAOYSA-M
SMILES:
CCCCSC[n+]1ccc2c(c1)cccc2.[Cl-]
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.085g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.815g/mol
Monoisotopic Mass:
267.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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