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113665-04-6 | Isoquinolinium, 2-ethyl-3,4-dihydro-1-methyl-, bromide (1:1)
CAS No: 113665-04-6 Catalog No: AG00099V MDL No:
Product Description
Catalog Number:
AG00099V
Chemical Name:
Isoquinolinium, 2-ethyl-3,4-dihydro-1-methyl-, bromide (1:1)
CAS Number:
113665-04-6
Molecular Formula:
C12H16BrN
Molecular Weight:
254.1661
IUPAC Name:
2-ethyl-1-methyl-3,4-dihydroisoquinolin-2-ium;bromide
InChI:
InChI=1S/C12H16N.BrH/c1-3-13-9-8-11-6-4-5-7-12(11)10(13)2;/h4-7H,3,8-9H2,1-2H3;1H/q+1;/p-1
InChI Key:
SQLQPQDZGXOLFM-UHFFFAOYSA-M
SMILES:
CC[N+]1=C(C)c2c(CC1)cccc2.[Br-]
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.047g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.171g/mol
Monoisotopic Mass:
253.047g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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