sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid

C14H10N2NaO10S2+ — CID 54598391

About sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid

sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid (PubChem CID 54598391) has the molecular formula C14H10N2NaO10S2+ and a molecular weight of 453.36 g/mol. Its IUPAC name is sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid.

Molecular Properties

• Compound Name: sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
• PubChem CID: 54598391
• Molecular Formula: C14H10N2NaO10S2+
• Molecular Weight: 453.36 g/mol
• Exact Mass: 452.97
• IUPAC Name: sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na+]
• InChI: InChI=1S/C14H10N2O10S2.Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);/q;+1
• InChIKey: VTMBCHXCMUIXPX-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 235.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.36
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?

The IUPAC name of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid (CID 54598391) is sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid.

What is the SMILES notation for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?

The canonical SMILES for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid is Nc1cc(S(=O)(=O)O)c(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-2,6-disulfonic acid?

The InChIKey is VTMBCHXCMUIXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O10S2.Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);/q;+1.

What are the key properties of sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid?

sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid has a molecular weight of 453.36 g/mol, XLogP of -3.46, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid is sourced from PubChem (CID 54598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).