Alizarine Blue BL

HCID 20552

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Basic information

CAS: 28645-53-6
Standard SMILES: Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O
InChIKey: ZATHVTMEPLUQKK-UHFFFAOYSA-N
Molecular formula: C32H30N2O8S2
Average molar mass: 634.7 g/mol
Monoisotopic mass: 634.14435827

Names & identifiers

Preferred name: Alizarine Blue BL
IUPAC: 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid

Names & synonyms

Alizarine Blue BL28645-53-63-((9,10-DIOXO-4-(2,4,6-TRIMETHYL-3-SULFOANILINO)ANTHRACEN-1-YL)AMINO)-2,4,6-TRIMETHYLBENZENESULFONIC ACIDNSC295305J33.317DSCHEMBL8947711ACID BLUE 80 FREE ACIDCHEMBL10927423C2U6FZ555C.I. ACID BLUE 80, FREE ACID2-MESITYLENESULFONIC ACID, 4,4'-(1,4-ANTHRAQUINONYLENEDIIMINO)DI-3,3'-((9,10-DIHYDRO-9,10-DIOXOANTHRACENE-1,4-DIYL)BISIMINO)BIS(2,4,6-TRIMETHYLBENZENE-1-SULFONIC ACID)

Show more names

3,3'-((9,10-DIOXO-9,10-DIHYDROANTHRACENE-1,4-DIYL)DIIMINO)BIS(2,4,6-TRIMETHYLBENZENESULFONIC ACID)3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfo-anilino)-1-anthryl]amino]-2,4,6-trimethyl-benzenesulfonic acidBENZENESULFONIC ACID, 3,3'-((9,10-DIHYDRO-9,10-DIOXO-1,4-ANTHRACENEDIYL)DIIMINO)BIS(2,4,6-TRIMETHYL-

Database identifiers

CAS: 28645-53-6、4474-24-2
PubChem CID: 20552
ChEMBL: CHEMBL1092742
UNII: 3C2U6FZ555
Nikkaji: J33.317D

Properties

Computed structural properties

XLogP: 6.7
Topological polar surface area: 184 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 44
Formal charge: 0
Complexity: 1,210

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