sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate

C23H19N2NaO5S — CID 23675739

IUPACsodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate
SMILESCc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIInChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyRRETZLLHOMHNNB-UHFFFAOYSA-M
MW458.47 g/mol
LogP0.62
Rot. Bonds3

About sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate

sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate (PubChem CID 23675739) has the molecular formula C23H19N2NaO5S and a molecular weight of 458.47 g/mol. Its IUPAC name is sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate
PubChem CID23675739
Molecular FormulaC23H19N2NaO5S
Molecular Weight458.47 g/mol
Exact Mass458.09
IUPAC Namesodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate
SMILESCc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIInChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1
InChIKeyRRETZLLHOMHNNB-UHFFFAOYSA-M
XLogP0.62
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.62
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-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate (CID 23675739) is sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate is Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+].
What is the InChIKey of sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate?
The InChIKey is RRETZLLHOMHNNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2,1-3H3,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate?
sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate has a molecular weight of 458.47 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthracene-2-sulfonate is sourced from PubChem (CID 23675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).