sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate

C20H13N2NaO6S — CID 23673110

IUPACsodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O6S.Na/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;/h1-9,22-23H,21H2,(H,26,27,28);/q;+1/p-1
InChIKeyVLZVLXBAUVQEKH-UHFFFAOYSA-M
MW432.39 g/mol
LogP-0.60
Rot. Bonds3

About sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23673110) has the molecular formula C20H13N2NaO6S and a molecular weight of 432.39 g/mol. Its IUPAC name is sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID23673110
Molecular FormulaC20H13N2NaO6S
Molecular Weight432.39 g/mol
Exact Mass432.04
IUPAC Namesodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O6S.Na/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;/h1-9,22-23H,21H2,(H,26,27,28);/q;+1/p-1
InChIKeyVLZVLXBAUVQEKH-UHFFFAOYSA-M
XLogP-0.60
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate (CID 23673110) is sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is VLZVLXBAUVQEKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O6S.Na/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;/h1-9,22-23H,21H2,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 432.39 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23673110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).