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59827-64-4

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Basic Information
CAS No.: 59827-64-4
Name: 1-[2-[[2-chloro-4-[(4-nitrophenyl)azo]phenyl]amino]ethyl]pyridinium chloride
Molecular Structure:
Molecular Structure of 59827-64-4 (1-[2-[[2-chloro-4-[(4-nitrophenyl)azo]phenyl]amino]ethyl]pyridinium chloride)
Formula: C19H17Cl2N5O2
Molecular Weight: 418.28
Synonyms: 1-(2-((2-Chloro-4-((4-nitrophenyl)azo)phenyl)amino)ethyl)pyridinium chloride;
EINECS: 261-942-8
PSA: 86.45000
LogP: 2.66340
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  • Pyridinium,1-[2-[[2-chloro-4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl]-, chloride(1:1)

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    59827-64-4

    Pyridinium,1-[2-[[2-chloro-4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl]-, chloride(1:1)

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Specification

The Pyridinium,1-[2-[[2-chloro-4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl]-, chloride(1:1), with the CAS registry number 59827-64-4, is also known as 1-(2-((2-Chloro-4-((4-nitrophenyl)azo)phenyl)amino)ethyl)pyridinium chloride. Its EINECS number is 261-942-8. This chemical's molecular formula is C19H17Cl2N5O2 and molecular weight is 418.28. What's more, its IUPAC name is 2-Chloro-4-[(4-nitrophenyl)diazenyl]-N-(2-pyridin-1-ium-1-ylethyl)aniline chloride.

Physical properties of Pyridinium,1-[2-[[2-chloro-4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]ethyl]-, chloride(1:1) are: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1.15; (7)ACD/KOC (pH 5.5): 38.58; (8)ACD/KOC (pH 7.4): 38.58; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 77.66 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[O-][N+](=O)c3ccc(/N=N/c2ccc(NCC[n+]1ccccc1)c(Cl)c2)cc3
(2)Std. InChI: InChI=1S/C19H17ClN5O2.ClH/c20-18-14-16(23-22-15-4-7-17(8-5-15)25(26)27)6-9-19(18)21-10-13-24-11-2-1-3-12-24;/h1-9,11-12,14,21H,10,13H2;1H/q+1;/p-1/b23-22+
(3)Std. InChIKey: PRKUAXNXQUIEJB-PGCQSHBKSA-M