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Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]- (105076-77-5)

Identification
Name:Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-
Synonyms:Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-(9CI);2,1-Benzisothiazole, acetamide deriv.;5'-[Bis(2-methoxyethyl)amino]-2'-[(5-nitro-2,1-benzisothiazol-3-yl)azo]acetanilide;
CAS:105076-77-5
EINECS: 402-430-8
Molecular Formula: C21H24N6O5S
Molecular Weight: 472.52
InChI: InChI=1/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
Molecular Structure: (C21H24N6O5S) Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-(9CI);2,1-...
Properties
Density:1.38 g/cm3
Refractive index:1.647
Specification:

The Disperse Blue 367 with the CAS number 105076-77-5 is also called Acetamide,N-[5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzisothiazol-3-yl)diazenyl]phenyl]-. The systematic name is N-[5-[bis(2-methoxyethyl)amino]-2-[(5-nitro-2,1-benzothiazol-3-yl)azo]phenyl]acetamide. Its molecular formula is C21H24N6O5S. This chemical may cause long-term adverse effects in the aquatic environment. While using this chemical, you should avoid it release to the environment. Refer to special instructions / safety data sheets.

The properties of the Disperse Blue 367 are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 152.12; (6)ACD/BCF (pH 7.4): 152.13; (7)ACD/KOC (pH 5.5): 1269.45; (8)ACD/KOC (pH 7.4): 1269.53; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 162.47 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 124.4 cm3; (15)Molar Volume: 341.9 cm3; (16)Polarizability: 49.31×10-24cm3; (17)Surface Tension: 54.8 dyne/cm; (18)Enthalpy of Vaporization: 103.77 kJ/mol; (19)Vapour Pressure: 5.54×10-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)Nc1cc(ccc1N=Nc2c3cc(ccc3ns2)[N+](=O)[O-])N(CCOC)CCOC
(2)InChI: InChI=1/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
(3)InChIKey: QBCBEQSWSOZGPB-UHFFFAOYAY

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