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

C21H15N2NaO5S — CID 23674540

IUPACsodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C21H16N2O5S.Na/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyJUUHQEFCLDKFAL-UHFFFAOYSA-M
MW430.42 g/mol
LogP0.00
Rot. Bonds3

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

sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 23674540) has the molecular formula C21H15N2NaO5S and a molecular weight of 430.42 g/mol. Its IUPAC name is sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID23674540
Molecular FormulaC21H15N2NaO5S
Molecular Weight430.42 g/mol
Exact Mass430.06
IUPAC Namesodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C21H16N2O5S.Na/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyJUUHQEFCLDKFAL-UHFFFAOYSA-M
XLogP0.00
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.00
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-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate (CID 23674540) is sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate is Cc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is JUUHQEFCLDKFAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16N2O5S.Na/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 430.42 g/mol, XLogP of 0.00, 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-(2-methylanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 23674540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).