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41622-04-2

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Basic Information
CAS No.: 41622-04-2
Name: N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)azo]phenyl]acetamide
Article Data: 1
Molecular Structure:
Molecular Structure of 41622-04-2 (N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)azo]phenyl]acetamide)
Formula: C21H23BrN6O5
Molecular Weight: 519.355
Synonyms: Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)azo]phenyl]-(9CI);N-{5-[bis(2-methoxyethyl)amino]-2-[(E)-(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl}acetamide;N-(5-(Bis(2-methoxyethyl)amino)-2-((2-bromo-6-cyano-4-nitrophenyl)azo)phenyl)acetamide;
EINECS: 255-467-5
Density: 1.44 g/cm3
Boiling Point: 724.2 °C at 760 mmHg
Flash Point: 391.8 °C
PSA: 145.13000
LogP: 5.29818
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Specification

The Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[2-(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl]-, with the CAS registry number 41622-04-2, is also known as Acetamide, N-(5-(bis(2-methoxyethyl)amino)-2-((2-bromo-6-cyano-4-nitrophenyl)azo)phenyl)-. Its EINECS number is 255-467-5. This chemical's molecular formula is C21H23BrN6O5 and molecular weight is 519.35. What's more, its systematic name is N-{5-[bis(2-methoxyethyl)amino]-2-[(E)-(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl}acetamide.

Physical properties of Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[2-(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl]- are: (1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 444.77; (6)ACD/BCF (pH 7.4): 444.78; (7)ACD/KOC (pH 5.5): 2736.14; (8)ACD/KOC (pH 7.4): 2736.21; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 136.34 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 125.55 cm3; (15)Molar Volume: 360.5 cm3; (16)Polarizability: 49.77×10-24 cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 391.8 °C; (20)Enthalpy of Vaporization: 105.76 kJ/mol; (21)Boiling Point: 724.2 °C at 760 mmHg; (22)Vapour Pressure: 7.96E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Brc2cc(cc(C#N)c2/N=N/c1ccc(N(CCOC)CCOC)cc1NC(=O)C)[N+]([O-])=O
(2)InChI: InChI=1/C21H23BrN6O5/c1-14(29)24-20-12-16(27(6-8-32-2)7-9-33-3)4-5-19(20)25-26-21-15(13-23)10-17(28(30)31)11-18(21)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)/b26-25+
(3)InChIKey: IMTYOCTYFKYQBZ-OCEACIFDBX