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88779-63-9 | Benzenamine, 4-[(3,5-dinitro-2-thienyl)azo]-N-ethyl-N-(2-phenoxyethyl)-
CAS No: 88779-63-9 Catalog No: AG004B24 MDL No:
Product Description
Catalog Number:
AG004B24
Chemical Name:
Benzenamine, 4-[(3,5-dinitro-2-thienyl)azo]-N-ethyl-N-(2-phenoxyethyl)-
CAS Number:
88779-63-9
Molecular Formula:
C20H19N5O5S
Molecular Weight:
441.4604
IUPAC Name:
4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-ethyl-N-(2-phenoxyethyl)aniline
InChI:
InChI=1S/C20H19N5O5S/c1-2-23(12-13-30-17-6-4-3-5-7-17)16-10-8-15(9-11-16)21-22-20-18(24(26)27)14-19(31-20)25(28)29/h3-11,14H,2,12-13H2,1H3
InChI Key:
VKVCWXJJOLVKCR-UHFFFAOYSA-N
SMILES:
CCN(c1ccc(cc1)N=Nc1sc(cc1[N+](=O)[O-])[N+](=O)[O-])CCOc1ccccc1
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.111g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
441.462g/mol
Monoisotopic Mass:
441.111g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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