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1081-36-3 | Isoquinolinium, 3,4-dihydro-2-(3-oxobutyl)-, chloride
CAS No: 1081-36-3 Catalog No: AG007DB2 MDL No:
Product Description
Catalog Number:
AG007DB2
Chemical Name:
Isoquinolinium, 3,4-dihydro-2-(3-oxobutyl)-, chloride
CAS Number:
1081-36-3
Molecular Formula:
C13H16ClNO
Molecular Weight:
237.7252
IUPAC Name:
4-(3,4-dihydroisoquinolin-2-ium-2-yl)butan-2-one;chloride
InChI:
InChI=1S/C13H16NO.ClH/c1-11(15)6-8-14-9-7-12-4-2-3-5-13(12)10-14;/h2-5,10H,6-9H2,1H3;1H/q+1;/p-1
InChI Key:
NYCGCTBLQNUYPH-UHFFFAOYSA-M
SMILES:
CC(=O)CC[N+]1=Cc2c(CC1)cccc2.[Cl-]
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.092g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.727g/mol
Monoisotopic Mass:
237.092g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
20.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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