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84051-84-3 | 1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM THIOCYANATE
CAS No: 84051-84-3 Catalog No: AG004Q3L MDL No:
Product Description
Catalog Number:
AG004Q3L
Chemical Name:
1-[2-[[4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM THIOCYANATE
CAS Number:
84051-84-3
Molecular Formula:
C22H20Cl2N6O2S
Molecular Weight:
503.4042
IUPAC Name:
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N-(2-pyridin-1-ium-1-ylethyl)aniline;thiocyanate
InChI:
InChI=1S/C21H20Cl2N5O2.CHNS/c1-2-27(13-12-26-10-4-3-5-11-26)17-8-6-16(7-9-17)24-25-21-19(22)14-18(28(29)30)15-20(21)23;2-1-3/h3-11,14-15H,2,12-13H2,1H3;3H/q+1;/p-1
InChI Key:
SLSDMZJLAVZXLF-UHFFFAOYSA-M
SMILES:
Clc1cc(cc(c1N=Nc1ccc(cc1)CCNCC[n+]1ccccc1)Cl)[N+](=O)[O-].[S-]C#N
EC Number:
281-873-7
Properties
Complexity:
581
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.075g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
503.402g/mol
Monoisotopic Mass:
502.075g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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