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87617-96-7 | 3-Thiophenecarbonitrile,2-[2-[4-[bis[2-(acetyloxy)ethyl]amino]phenyl]diazenyl]-5-[2-(4-nitrophenyl)diazenyl]-
CAS No: 87617-96-7 Catalog No: AG004LQH MDL No:
Product Description
Catalog Number:
AG004LQH
Chemical Name:
3-Thiophenecarbonitrile,2-[2-[4-[bis[2-(acetyloxy)ethyl]amino]phenyl]diazenyl]-5-[2-(4-nitrophenyl)diazenyl]-
CAS Number:
87617-96-7
Molecular Formula:
C25H23N7O6S
Molecular Weight:
549.5584
IUPAC Name:
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
InChI:
InChI=1S/C25H23N7O6S/c1-17(33)37-13-11-31(12-14-38-18(2)34)22-7-3-21(4-8-22)28-30-25-19(16-26)15-24(39-25)29-27-20-5-9-23(10-6-20)32(35)36/h3-10,15H,11-14H2,1-2H3
InChI Key:
UHSNEQICGZZERD-UHFFFAOYSA-N
SMILES:
N#Cc1cc(sc1N=Nc1ccc(cc1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1ccc(cc1)[N+](=O)[O-]
EC Number:
289-328-5
Properties
Complexity:
915
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.143g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
549.562g/mol
Monoisotopic Mass:
549.143g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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