Basic information
- CAS
81241-67-0- Standard SMILES
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(Oc5ccccc5C)cc4Oc4ccccc4C)c(O)c23)cc1- InChIKey
NVMGCGBELVIYMJ-UHFFFAOYSA-N- Molecular formula
- C37H31N3O11S3
- Average molar mass
- 789.9 g/mol
- Monoisotopic mass
- 789.11207233
Names & identifiers
- Preferred name
- 3-((2,4-Bis(2-methylphenoxy)phenyl)azo)-4-hydroxy-5-(((p-tolyl)sulphonyl)amino)naphthalene-2,7-disulphonic acid
- IUPAC
- 3-[[2,4-bis(2-methylphenoxy)phenyl]diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
- English name
- 3-[[2,4-bis(2-methylphenoxy)phenyl]azo]-4-hydroxy-5-[[(p-tolyl)sulphonyl]amino]naphthalene-2,7-disulphonic acid
- Molecular formula
- C37H31N3O11S3
- Molecular weight
- 789.86
Names & synonyms
81241-67-0EINECS 279-712-03-((2,4-Bis(2-methylphenoxy)phenyl)azo)-4-hydroxy-5-(((p-tolyl)sulphonyl)amino)naphthalene-2,7-disulphonic acidSCHEMBL13557212SCHEMBL13952629DTXSID90867886NVMGCGBELVIYMJ-UHFFFAOYSA-NNS000605553-{[2,4-Bis(2-methylphenoxy)phenyl]diazenyl}-4-hydroxy-5-(4-methylbenzene-1-sulfonamido)naphthalene-2,7-disulfonic acid3-{[2,4-Bis(2-methylphenoxy)phenyl]diazenyl}-4-hydroxy-5-[(4-methylbenzene-1-sulfonyl)amino]naphthalene-2,7-disulfonic acid3-[[2,4-bis(2-methylphenoxy)phenyl]azo]-4-hydroxy-5-[[(p-tolyl)sulphonyl]amino]naphthalene-2,7-disulphonic acid3-[[2,4-Bis(2-methylphenoxy)phenyl]azo]-4-hydroxy-5-[[(4-methylphenyl)sulfonyl]amino]-2,7-naphthalenedisulfonic acid
Database identifiers
- CAS
81241-67-0- PubChem CID
- 166113
- DTXSID
DTXSID90867886- EC Number
- 279-712-0
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 243 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 11
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,600
Physicochemical properties
- Density
- 1.483 · 1.483±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.443 · -0.443±0.40(predicted)
Chemistry & industry
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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