sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate

C22H17N2NaO5S — CID 53318846

IUPACsodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-11-7-12(2)9-13(8-11)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyVWNCUXDSJPRQNU-UHFFFAOYSA-M
MW444.44 g/mol
LogP0.31
Rot. Bonds3

About sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate (PubChem CID 53318846) has the molecular formula C22H17N2NaO5S and a molecular weight of 444.44 g/mol. Its IUPAC name is sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate
PubChem CID53318846
Molecular FormulaC22H17N2NaO5S
Molecular Weight444.44 g/mol
Exact Mass444.08
IUPAC Namesodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate
SMILESCc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIInChI=1S/C22H18N2O5S.Na/c1-11-7-12(2)9-13(8-11)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyVWNCUXDSJPRQNU-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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Related Compounds

Reactive Blue 19
CID 17409
Acid Blue 62
CID 23678881
Acid Green 25
CID 20431
Acid Blue 25
CID 23675622
Acid Blue 129
CID 23675739
Acid Blue 40
CID 23672996
Acid Blue 80
CID 20551
1-Amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-2-anthracenesulfonic acid
CID 22916
2-Anthracenesulfonic acid, 4-((4-(acetylamino)phenyl)amino)-1-amino-9,10-dihydro-9,10-dioxo-
CID 22936
Psb-0739
CID 44583582
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-((4-hydroxyphenyl)amino)-9,10-dioxo-, sodium salt (1:1)
CID 23673110
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725

Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate (CID 53318846) is sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate is Cc1cc(C)cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+].
What is the InChIKey of sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is VWNCUXDSJPRQNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18N2O5S.Na/c1-11-7-12(2)9-13(8-11)24-16-10-17(30(27,28)29)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26;/h3-10,24H,23H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate 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 1-amino-4-(3,5-dimethylanilino)-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 53318846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).