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117266-31-6 | Benzenesulfonamide, 4-(dipropylamino)-3,5-dinitro-, mixt. with N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine (9CI)
CAS No: 117266-31-6 Catalog No: AG000E08 MDL No:
Product Description
Catalog Number:
AG000E08
Chemical Name:
Benzenesulfonamide, 4-(dipropylamino)-3,5-dinitro-, mixt. with N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine (9CI)
CAS Number:
117266-31-6
Molecular Formula:
C25H34F3N7O10S
Molecular Weight:
681.6386
IUPAC Name:
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline;4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
InChI:
InChI=1S/C13H16F3N3O4.C12H18N4O6S/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23;1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChI Key:
JCGJWLMZTCIWEB-UHFFFAOYSA-N
SMILES:
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC.CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC
Properties
Complexity:
891
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
681.204g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
681.641g/mol
Monoisotopic Mass:
681.204g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
258A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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