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1748-43-2 | Isoquinolinium, 2-ethyl-1,2,3,4-tetrahydro-2-methyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 1748-43-2 Catalog No: AG001ZYH MDL No:
Product Description
Catalog Number:
AG001ZYH
Chemical Name:
Isoquinolinium, 2-ethyl-1,2,3,4-tetrahydro-2-methyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
1748-43-2
Molecular Formula:
C19H25NO3S
Molecular Weight:
347.4717
IUPAC Name:
2-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/C12H18N.C7H8O3S/c1-3-13(2)9-8-11-6-4-5-7-12(11)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-7H,3,8-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
HIONZHUOISVAJK-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[N+]1(C)CCc2c(C1)cccc2
EC Number:
217-133-7
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.156g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.473g/mol
Monoisotopic Mass:
347.156g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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