4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid

C28H22N2O10S2 — CID 100912688

IUPAC4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccc(S(=O)(=O)O)cc3C)c1C2=O
InChIInChI=1S/C28H22N2O10S2/c1-13-11-15(41(35,36)37)3-5-17(13)29-19-7-9-21(31)25-23(19)27(33)26-22(32)10-8-20(24(26)28(25)34)30-18-6-4-16(12-14(18)2)42(38,39)40/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKeyCAHCUHKQYUSQMS-UHFFFAOYSA-N
MW610.62 g/mol
LogP4.47
Rot. Bonds6

About 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid

4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid (PubChem CID 100912688) has the molecular formula C28H22N2O10S2 and a molecular weight of 610.62 g/mol. Its IUPAC name is 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
PubChem CID100912688
Molecular FormulaC28H22N2O10S2
Molecular Weight610.62 g/mol
Exact Mass610.07
IUPAC Name4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccc(S(=O)(=O)O)cc3C)c1C2=O
InChIInChI=1S/C28H22N2O10S2/c1-13-11-15(41(35,36)37)3-5-17(13)29-19-7-9-21(31)25-23(19)27(33)26-22(32)10-8-20(24(26)28(25)34)30-18-6-4-16(12-14(18)2)42(38,39)40/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKeyCAHCUHKQYUSQMS-UHFFFAOYSA-N
XLogP4.47
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
CID 157188673
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid
CID 58709351
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941

Frequently Asked Questions

What is the IUPAC name of 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid (CID 100912688) is 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccc(S(=O)(=O)O)cc3C)c1C2=O.
What is the InChIKey of 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid?
The InChIKey is CAHCUHKQYUSQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O10S2/c1-13-11-15(41(35,36)37)3-5-17(13)29-19-7-9-21(31)25-23(19)27(33)26-22(32)10-8-20(24(26)28(25)34)30-18-6-4-16(12-14(18)2)42(38,39)40/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40).
What are the key properties of 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid?
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid has a molecular weight of 610.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 100912688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).