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2294-36-2 | Isoquinolinium, 2-butyl-, chloride (1:1)
CAS No: 2294-36-2 Catalog No: AG002LLP MDL No:
Product Description
Catalog Number:
AG002LLP
Chemical Name:
Isoquinolinium, 2-butyl-, chloride (1:1)
CAS Number:
2294-36-2
Molecular Formula:
C13H16ClN
Molecular Weight:
221.7258
IUPAC Name:
2-butylisoquinolin-2-ium;chloride
InChI:
InChI=1S/C13H16N.ClH/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;/h4-8,10-11H,2-3,9H2,1H3;1H/q+1;/p-1
InChI Key:
TVBAYHVMJAGSHF-UHFFFAOYSA-M
SMILES:
CCCC[n+]1ccc2c(c1)cccc2.[Cl-]
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.097g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.728g/mol
Monoisotopic Mass:
221.097g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
3.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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