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113691-20-6 | Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine
CAS No: 113691-20-6 Catalog No: AG0009CJ MDL No:
Product Description
Catalog Number:
AG0009CJ
Chemical Name:
Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine
CAS Number:
113691-20-6
Molecular Formula:
C31H42F3N5O8
Molecular Weight:
669.6891
IUPAC Name:
2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-2H-1,3-oxazol-5-yl]benzamide;2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
InChI:
InChI=1S/C18H26N2O4.C13H16F3N3O4/c1-6-18(3,7-2)20-11-15(24-12-20)19-17(21)16-13(22-4)9-8-10-14(16)23-5;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h8-11H,6-7,12H2,1-5H3,(H,19,21);7-8H,3-6H2,1-2H3
InChI Key:
MFNYYYQXSWUPPE-UHFFFAOYSA-N
SMILES:
CCC(N1COC(=C1)NC(=O)c1c(OC)cccc1OC)(CC)C.CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC
Properties
Complexity:
842
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
669.299g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
669.699g/mol
Monoisotopic Mass:
669.299g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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