sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C14H9N2NaO7S — CID 23691993

IUPACsodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)[O-])cc(N)c1C2=O.[Na+]
InChIInChI=1S/C14H10N2O7S.Na/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);/q;+1/p-1
InChIKeyCKMPIIPZKJISCU-UHFFFAOYSA-M
MW372.29 g/mol
LogP-3.05
Rot. Bonds1

About sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate

sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23691993) has the molecular formula C14H9N2NaO7S and a molecular weight of 372.29 g/mol. Its IUPAC name is sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID23691993
Molecular FormulaC14H9N2NaO7S
Molecular Weight372.29 g/mol
Exact Mass372.00
IUPAC Namesodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)[O-])cc(N)c1C2=O.[Na+]
InChIInChI=1S/C14H10N2O7S.Na/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);/q;+1/p-1
InChIKeyCKMPIIPZKJISCU-UHFFFAOYSA-M
XLogP-3.05
TPSA183.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 23691993) is sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate is Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)[O-])cc(N)c1C2=O.[Na+].
What is the InChIKey of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is CKMPIIPZKJISCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10N2O7S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 372.29 g/mol, XLogP of -3.05, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23691993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).