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124088-59-1 | Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, 3-nitrobenzenesulfonate (1:1)
CAS No: 124088-59-1 Catalog No: AG000LK1 MDL No:
Product Description
Catalog Number:
AG000LK1
Chemical Name:
Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, 3-nitrobenzenesulfonate (1:1)
CAS Number:
124088-59-1
Molecular Formula:
C33H54N2O5S
Molecular Weight:
590.8573
IUPAC Name:
benzyl-dimethyl-octadecylazanium;3-nitrobenzenesulfonic acid
InChI:
InChI=1S/C27H50N.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1-4H,(H,10,11,12)/q+1;
InChI Key:
BOFBUPWQQRTHQX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
EC Number:
405-330-2
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
591.383g/mol
Formal Charge:
1
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
591.872g/mol
Monoisotopic Mass:
591.383g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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