tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride

C14H13NNa4O11S3 — CID 173310718

IUPACtetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride
SMILESNc1c(S(=O)(=O)O)ccc2c1C(=O)c1c(S(=O)(=O)O)ccc(S(=O)(=O)O)c1C2=O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H9NO11S3.4Na.4H/c15-12-8(29(24,25)26)2-1-5-9(12)14(17)11-7(28(21,22)23)4-3-6(27(18,19)20)10(11)13(5)16;;;;;;;;/h1-4H,15H2,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;;;;;/q;4*+1;4*-1
InChIKeySTGHXRHSEHOFIA-UHFFFAOYSA-N
MW559.42 g/mol
LogP-11.75
Rot. Bonds3

About tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride

tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride (PubChem CID 173310718) has the molecular formula C14H13NNa4O11S3 and a molecular weight of 559.42 g/mol. Its IUPAC name is tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride.

Molecular Properties

Compound Nametetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride
PubChem CID173310718
Molecular FormulaC14H13NNa4O11S3
Molecular Weight559.42 g/mol
Exact Mass558.92
IUPAC Nametetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride
SMILESNc1c(S(=O)(=O)O)ccc2c1C(=O)c1c(S(=O)(=O)O)ccc(S(=O)(=O)O)c1C2=O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H9NO11S3.4Na.4H/c15-12-8(29(24,25)26)2-1-5-9(12)14(17)11-7(28(21,22)23)4-3-6(27(18,19)20)10(11)13(5)16;;;;;;;;/h1-4H,15H2,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;;;;;/q;4*+1;4*-1
InChIKeySTGHXRHSEHOFIA-UHFFFAOYSA-N
XLogP-11.75
TPSA223.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 5-11.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride?
The IUPAC name of tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride (CID 173310718) is tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride.
What is the SMILES notation for tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride?
The canonical SMILES for tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride is Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1c(S(=O)(=O)O)ccc(S(=O)(=O)O)c1C2=O.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride?
The InChIKey is STGHXRHSEHOFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO11S3.4Na.4H/c15-12-8(29(24,25)26)2-1-5-9(12)14(17)11-7(28(21,22)23)4-3-6(27(18,19)20)10(11)13(5)16;;;;;;;;/h1-4H,15H2,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;;;;;/q;4*+1;4*-1.
What are the key properties of tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride?
tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride has a molecular weight of 559.42 g/mol, XLogP of -11.75, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;5-amino-9,10-dioxoanthracene-1,4,6-trisulfonic acid;hydride is sourced from PubChem (CID 173310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).