sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate

C22H17N2NaO5S — CID 51050128

IUPACsodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-2-12-6-5-7-13(10-12)24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyKALILXOQOUAXBI-UHFFFAOYSA-M
MW444.44 g/mol
LogP0.26
Rot. Bonds4

About sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 51050128) has the molecular formula C22H17N2NaO5S and a molecular weight of 444.44 g/mol. Its IUPAC name is sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID51050128
Molecular FormulaC22H17N2NaO5S
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Namesodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-2-12-6-5-7-13(10-12)24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyKALILXOQOUAXBI-UHFFFAOYSA-M
XLogP0.26
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.26
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-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate (CID 51050128) is sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate is CCc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+].
What is the InChIKey of sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is KALILXOQOUAXBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N2O5S.Na/c1-2-12-6-5-7-13(10-12)24-16-11-17(30(27,28)29)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h3-11,24H,2,23H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 444.44 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-(3-ethylanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 51050128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).