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114655-65-1

114655-65-1 | 3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine (9CI)

CAS No: 114655-65-1 Catalog No: AG000EXT MDL No:

Product Description

Catalog Number:
AG000EXT
Chemical Name:
3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-ethyl-, mixt. with 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine (9CI)
CAS Number:
114655-65-1
Molecular Formula:
C28H35F3N6O7
Molecular Weight:
624.6087
IUPAC Name:
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C15H19N3O3.C13H16F3N3O4/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21);7-8H,3-6H2,1-2H3
InChI Key:
UWWIGNAAIZHHHW-UHFFFAOYSA-N
SMILES:
CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C.CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC

Properties

Complexity:
867  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
624.252g/mol
Formal Charge:
0
Heavy Atom Count:
44  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
624.618g/mol
Monoisotopic Mass:
624.252g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0

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