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119578-88-0 | 3-Quinolinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine (9CI)
CAS No: 119578-88-0 Catalog No: AG000IZ1 MDL No:
Product Description
Catalog Number:
AG000IZ1
Chemical Name:
3-Quinolinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine (9CI)
CAS Number:
119578-88-0
Molecular Formula:
C30H33F3N6O7
Molecular Weight:
646.6142
IUPAC Name:
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
InChI:
InChI=1S/C17H17N3O3.C13H16F3N3O4/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h4-9H,1-3H3,(H,21,22)(H,19,20,23);7-8H,3-6H2,1-2H3
InChI Key:
GNJZPYGPEKKVOZ-UHFFFAOYSA-N
SMILES:
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C.CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC
Properties
Complexity:
937
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
646.236g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
646.624g/mol
Monoisotopic Mass:
646.236g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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