sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

C22H17N2NaO5S — CID 23678882

IUPACsodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyBADRBIXUSUCBEG-UHFFFAOYSA-M
MW444.44 g/mol
LogP0.31
Rot. Bonds3

About sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate

sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate (PubChem CID 23678882) has the molecular formula C22H17N2NaO5S and a molecular weight of 444.44 g/mol. Its IUPAC name is sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
PubChem CID23678882
Molecular FormulaC22H17N2NaO5S
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Namesodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyBADRBIXUSUCBEG-UHFFFAOYSA-M
XLogP0.31
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.31
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 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The IUPAC name of sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate (CID 23678882) is sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate.
What is the SMILES notation for sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The canonical SMILES for sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate is Cc1ccc(Nc2cc(C)c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
The InChIKey is BADRBIXUSUCBEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N2O5S.Na/c1-11-7-8-15(17(9-11)30(27,28)29)24-16-10-12(2)20(23)19-18(16)21(25)13-5-3-4-6-14(13)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate?
sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate has a molecular weight of 444.44 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate is sourced from PubChem (CID 23678882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).