sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate

C20H13N2NaO5S — CID 23675622

IUPACsodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1
InChIKeyLIKZXCROQGHXTI-UHFFFAOYSA-M
MW416.39 g/mol
LogP-0.30
Rot. Bonds3

About sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23675622) has the molecular formula C20H13N2NaO5S and a molecular weight of 416.39 g/mol. Its IUPAC name is sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate
PubChem CID23675622
Molecular FormulaC20H13N2NaO5S
Molecular Weight416.39 g/mol
Exact Mass416.04
IUPAC Namesodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1
InChIKeyLIKZXCROQGHXTI-UHFFFAOYSA-M
XLogP-0.30
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate (CID 23675622) is sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is LIKZXCROQGHXTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 416.39 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23675622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).