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71821-48-2 | 1H-Imidazole, 1-(2-((3-((4-chlorophenyl)thio)propyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate
CAS No: 71821-48-2 Catalog No: AG005FG7 MDL No:
Product Description
Catalog Number:
AG005FG7
Chemical Name:
1H-Imidazole, 1-(2-((3-((4-chlorophenyl)thio)propyl)thio)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate
CAS Number:
71821-48-2
Molecular Formula:
C20H20Cl3N3O3S2
Molecular Weight:
520.8801
IUPAC Name:
1-[2-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
InChI:
InChI=1S/C20H19Cl3N2S2.HNO3/c21-15-2-5-17(6-3-15)26-10-1-11-27-20(13-25-9-8-24-14-25)18-7-4-16(22)12-19(18)23;2-1(3)4/h2-9,12,14,20H,1,10-11,13H2;(H,2,3,4)
InChI Key:
NTRNKFTWHJWQEQ-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)SCCCSC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.001g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
520.868g/mol
Monoisotopic Mass:
519.001g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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