sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

C22H17N2NaO5S — CID 23670845

IUPACsodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCNc1ccc(Nc2ccc(C)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyRIJLWEYDGZAVGC-UHFFFAOYSA-M
MW444.44 g/mol
LogP0.46
Rot. Bonds4

About sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (PubChem CID 23670845) has the molecular formula C22H17N2NaO5S and a molecular weight of 444.44 g/mol. Its IUPAC name is sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
PubChem CID23670845
Molecular FormulaC22H17N2NaO5S
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Namesodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCNc1ccc(Nc2ccc(C)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyRIJLWEYDGZAVGC-UHFFFAOYSA-M
XLogP0.46
TPSA115.40 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 ≤ 50.46
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': 'anil_NH_alk_B(3)', '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 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The IUPAC name of sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (CID 23670845) is sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.
What is the SMILES notation for sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The canonical SMILES for sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is CNc1ccc(Nc2ccc(C)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The InChIKey is RIJLWEYDGZAVGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N2O5S.Na/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25;/h3-11,23-24H,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate has a molecular weight of 444.44 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is sourced from PubChem (CID 23670845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).