4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

C14H10N2O7S — CID 16528

IUPAC4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O
InChIInChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23)
InChIKeySPHQXPPVJCWUGX-UHFFFAOYSA-N
MW350.31 g/mol
LogP0.28
Rot. Bonds1

About 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 16528) has the molecular formula C14H10N2O7S and a molecular weight of 350.31 g/mol. Its IUPAC name is 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID16528
Molecular FormulaC14H10N2O7S
Molecular Weight350.31 g/mol
Exact Mass350.02
IUPAC Name4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O
InChIInChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23)
InChIKeySPHQXPPVJCWUGX-UHFFFAOYSA-N
XLogP0.28
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,5-Diamino-4,8-dihydroxyanthraquinone
CID 67351
Acid Blue 45
CID 72278
2-anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, monosodium salt
CID 23691993
Nuclear Fast Red
CID 23677995
4,8-Diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-2,6-anthracenedisulfonic acid
CID 67196
2,6-Anthracenedisulfonic acid, 9,10-dihydro-1,5-dihydroxy-4,8-dinitro-9,10-dioxo-
CID 3761329
Benzenesulfonamide, 3-((5-amino-9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1-anthracenyl)amino)-
CID 76645
2,6-Anthracenedisulfonic acid, 9,10-dihydro-1,5-dihydroxy-9,10-dioxo-4,8-bis((sulfomethyl)amino)-, sodium salt (1:4)
CID 80746
Nuclear fast red free acid
CID 72752
2,7-anthracenedisulfonic acid, 4,5-diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxo-, disodium salt
CID 80743
4,5-Diamino-9,10-dihydro-1,8-dihydroxy-9,10-dioxoanthracene-2,6-disulphonic acid
CID 80744
1-Amino-9,10-dihydro-4-hydroxy-9,10-dioxoanthracene-2-sulphonic acid
CID 90659

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid (CID 16528) is 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.
What is the InChIKey of 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is SPHQXPPVJCWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23/h1-3,17-18H,15-16H2,(H,21,22,23).
What are the key properties of 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid?
4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 350.31 g/mol, XLogP of 0.28, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 16528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).