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96496-72-9 | Isoquinolinium, 1,2,3,4-tetrahydro-2-octyl-2-tetradecyl-, chloride
CAS No: 96496-72-9 Catalog No: AG006725 MDL No:
Product Description
Catalog Number:
AG006725
Chemical Name:
Isoquinolinium, 1,2,3,4-tetrahydro-2-octyl-2-tetradecyl-, chloride
CAS Number:
96496-72-9
Molecular Formula:
C31H56ClN
Molecular Weight:
478.2360
IUPAC Name:
2-octyl-2-tetradecyl-3,4-dihydro-1H-isoquinolin-2-ium;chloride
InChI:
InChI=1S/C31H56N.ClH/c1-3-5-7-9-11-12-13-14-15-16-18-22-27-32(26-21-17-10-8-6-4-2)28-25-30-23-19-20-24-31(30)29-32;/h19-20,23-24H,3-18,21-22,25-29H2,1-2H3;1H/q+1;/p-1
InChI Key:
WYWOQKFJJDIOKE-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCC[N+]1(CCCCCCCC)CCc2c(C1)cccc2.[Cl-]
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
477.41g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
478.246g/mol
Monoisotopic Mass:
477.41g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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