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

C26H17N2NaO6S — CID 46228661

IUPACsodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C26H18N2O6S.Na/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-9-5-4-8-18(19)25(22)29)28-15-10-12-17(13-11-15)34-16-6-2-1-3-7-16;/h1-14,28H,27H2,(H,31,32,33);/q;+1/p-1
InChIKeyHMDHAVBZWQQWHA-UHFFFAOYSA-M
MW508.49 g/mol
LogP1.49
Rot. Bonds5

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

sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate (PubChem CID 46228661) has the molecular formula C26H17N2NaO6S and a molecular weight of 508.49 g/mol. Its IUPAC name is sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
PubChem CID46228661
Molecular FormulaC26H17N2NaO6S
Molecular Weight508.49 g/mol
Exact Mass508.07
IUPAC Namesodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C26H18N2O6S.Na/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-9-5-4-8-18(19)25(22)29)28-15-10-12-17(13-11-15)34-16-6-2-1-3-7-16;/h1-14,28H,27H2,(H,31,32,33);/q;+1/p-1
InChIKeyHMDHAVBZWQQWHA-UHFFFAOYSA-M
XLogP1.49
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
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': '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-(4-phenoxyanilino)anthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate (CID 46228661) is sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate?
The InChIKey is HMDHAVBZWQQWHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18N2O6S.Na/c27-24-21(35(31,32)33)14-20(22-23(24)26(30)19-9-5-4-8-18(19)25(22)29)28-15-10-12-17(13-11-15)34-16-6-2-1-3-7-16;/h1-14,28H,27H2,(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate?
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate has a molecular weight of 508.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate is sourced from PubChem (CID 46228661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).