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101904-95-4 | 1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, benzenesulfonate (1:1)
CAS No: 101904-95-4 Catalog No: AG0005WP MDL No:
Product Description
Catalog Number:
AG0005WP
Chemical Name:
1-Hexadecanaminium, N-ethyl-N,N-dimethyl-, benzenesulfonate (1:1)
CAS Number:
101904-95-4
Molecular Formula:
C26H49NO3S
Molecular Weight:
455.7372
IUPAC Name:
benzenesulfonate;ethyl-hexadecyl-dimethylazanium
InChI:
InChI=1S/C20H44N.C6H6O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;7-10(8,9)6-4-2-1-3-5-6/h5-20H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChI Key:
GBKFEABTEWDRRC-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCC[N+](CC)(C)C
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.343g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
455.742g/mol
Monoisotopic Mass:
455.343g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
65.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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