3-[ethyl[3-methyl-4-[(6-nitrobenzothiazol-2-yl)azo]phenyl]amino]propiononitrile

• CAS: 16586-42-8
• Catalog Number: ACM16586428
• Category: Disperse Dyes
• Molecular Weight: 394.45 g/mol
• Molecular Formula: C₁₉H₁₈N₆O₂S
• Synonyms: C.I. Disperse Red 179, CID85499, EINECS 240-639-4, 3-(N-Ethyl-4-((6-nitro-2-benzothiazolyl)azo)-m-toluidino)propionitrile, 3-(Ethyl(3-methyl-4-((6-nitrobenzothiazol-2-yl)azo)phenyl)amino)propiononitrile, Propanenitrile, 3-(ethyl(3-methyl-4-((6-nitro-2-benzothiazolyl)azo)phenyl)amino)-, Propanenitrile, 3-(ethyl(3-methyl-4-(2-(6-nitro-2-benzothiazolyl)diazenyl)phenyl)amino)-, 16586-42-8, 61951-64-2, 88651-01-8
• IUPAC Name: 3-[N-ethyl-3-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
• Canonical SMILES: CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])C
• InChI Key: WYHKEXCMJQVTSP-UHFFFAOYSA-N
• Boiling Point: 634.3ºC at 760mmHg
• Flash Point: 337.4ºC
• Density: 1.34g/cm³
• EC Number: 240-639-4
• Exact Mass: 394.12100
• H-Bond Acceptor: 7
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound with PubChem CID 85499?

The molecular formula is C19H18N6O2S.

What are some synonyms of the compound with PubChem CID 85499?

Some synonyms include DISPERSE RED 179, C.I. Disperse Red 179, and 3-[N-ethyl-3-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile.

What is the molecular weight of the compound with PubChem CID 85499?

The molecular weight is 394.5 g/mol.

What is the InChIKey of the compound with PubChem CID 85499?

The InChIKey is WYHKEXCMJQVTSP-UHFFFAOYSA-N.

How many hydrogen bond acceptors are there in the compound with PubChem CID 85499?

There are 8 hydrogen bond acceptors.

What is the exact mass of the compound with PubChem CID 85499?

The exact mass is 394.12119501 g/mol.

What is the topological polar surface area of the compound with PubChem CID 85499?

The topological polar surface area is 139 Å2.

How many rotatable bonds are there in the compound with PubChem CID 85499?

There are 6 rotatable bonds.

What is the formal charge of the compound with PubChem CID 85499?

The formal charge is 0.

How many covalently-bonded units are there in the compound with PubChem CID 85499?

There is 1 covalently-bonded unit.