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122063-39-2 | Ethanone, 1-[2-[2-[4-[[4-(acetyloxy)butyl]ethylamino]-2-methylphenyl]diazenyl]-5-nitro-3-thienyl]-
CAS No: 122063-39-2 Catalog No: AG0016P8 MDL No:
Product Description
Catalog Number:
AG0016P8
Chemical Name:
Ethanone, 1-[2-[2-[4-[[4-(acetyloxy)butyl]ethylamino]-2-methylphenyl]diazenyl]-5-nitro-3-thienyl]-
CAS Number:
122063-39-2
Molecular Formula:
C21H26N4O5S
Molecular Weight:
446.5199
IUPAC Name:
4-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl acetate
InChI:
InChI=1S/C21H26N4O5S/c1-5-24(10-6-7-11-30-16(4)27)17-8-9-19(14(2)12-17)22-23-21-18(15(3)26)13-20(31-21)25(28)29/h8-9,12-13H,5-7,10-11H2,1-4H3
InChI Key:
GIGDKBCDRFBZHW-UHFFFAOYSA-N
SMILES:
CCN(c1ccc(c(c1)C)N=Nc1sc(cc1C(=O)C)[N+](=O)[O-])CCCCOC(=O)C
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.162g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.522g/mol
Monoisotopic Mass:
446.162g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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