3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid

C10H10N2O7S2 — CID 89311427

IUPAC3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C10H10N2O7S2/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19)
InChIKeyTUWJXRNCZQEUON-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.20
Rot. Bonds2

About 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid

3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 89311427) has the molecular formula C10H10N2O7S2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID89311427
Molecular FormulaC10H10N2O7S2
Molecular Weight334.33 g/mol
Exact Mass333.99
IUPAC Name3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C10H10N2O7S2/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19)
InChIKeyTUWJXRNCZQEUON-UHFFFAOYSA-N
XLogP0.20
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid (CID 89311427) is 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1cc2c(O)c(N)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is TUWJXRNCZQEUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S2/c11-6-3-5-4(1-7(6)20(14,15)16)2-8(21(17,18)19)9(12)10(5)13/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid?
3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 334.33 g/mol, XLogP of 0.20, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 89311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).