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83890-42-0 | dimethyl-octadecyl-phenethyl-azanium; 4-methylbenzenesulfonate
CAS No: 83890-42-0 Catalog No: AG004VEA MDL No:
Product Description
Catalog Number:
AG004VEA
Chemical Name:
dimethyl-octadecyl-phenethyl-azanium; 4-methylbenzenesulfonate
CAS Number:
83890-42-0
Molecular Formula:
C35H59NO3S
Molecular Weight:
573.9129
IUPAC Name:
dimethyl-octadecyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
InChI:
InChI=1S/C28H52N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29(2,3)27-25-28-23-20-19-21-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h19-21,23-24H,4-18,22,25-27H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
RNZDMOKIKRLRSX-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](CCc1ccccc1)(C)C
EC Number:
281-176-8
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
573.422g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
573.921g/mol
Monoisotopic Mass:
573.422g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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