4-((4-Amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino)toluene-3-sulphonic acid
Basic information
- CAS
27711-76-8- Standard SMILES
Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1- InChIKey
NPTFPGVUCJVNBW-UHFFFAOYSA-N- Molecular formula
- C22H18N2O5S
- Average molar mass
- 422.5 g/mol
- Monoisotopic mass
- 422.09364285
Names & identifiers
- Preferred name
- 4-((4-Amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino)toluene-3-sulphonic acid
- IUPAC
- 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid
- English name
- 4-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonic acid
- Molecular formula
- C22H18N2O5S
- Molecular weight
- 422.45
Names & synonyms
27711-76-84-((4-Amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino)toluene-3-sulphonic acidEINECS 248-620-2Acid blue 47 free acid5HX9DL6CCKDTXSID40182071NPTFPGVUCJVNBW-UHFFFAOYSA-N2-[(4-AMINO-3-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACEN-1-YL)AMINO]-5-METHYLBENZENE-1-SULFONIC ACIDBenzenesulfonic acid, 2-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthracenyl)amino]-5-methyl-NS000283574-((4-Amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino)toluene-3-sulfonic acid2-[(4-Amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthracenyl)amino]-5-methylbenzenesulfonic acid
Show more names
4-[(4-amino-9,10-dihydro-3-methyl-9,10-dioxo-1-anthryl)amino]toluene-3-sulphonic acid2-[[(4-Amino-9,10-dihydro-3-methyl-9,10-dioxoanthracen)-1-yl]amino]-5-methylbenzenesulfonic acid
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 794
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