disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate

C14H8N2Na2O10S2 — CID 102269691

IUPACdisodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate
SMILESNc1cc(S(=O)(=O)O)c([O-])c2c1C(=O)c1c([O-])c(S(=O)(=O)O)cc(N)c1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyWSALIDVQXCHFEG-UHFFFAOYSA-L
MW474.34 g/mol
LogP-7.72
Rot. Bonds2

About disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate

disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate (PubChem CID 102269691) has the molecular formula C14H8N2Na2O10S2 and a molecular weight of 474.34 g/mol. Its IUPAC name is disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate.

Molecular Properties

Compound Namedisodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate
PubChem CID102269691
Molecular FormulaC14H8N2Na2O10S2
Molecular Weight474.34 g/mol
Exact Mass473.94
IUPAC Namedisodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate
SMILESNc1cc(S(=O)(=O)O)c([O-])c2c1C(=O)c1c([O-])c(S(=O)(=O)O)cc(N)c1C2=O.[Na+].[Na+]
InChIInChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyWSALIDVQXCHFEG-UHFFFAOYSA-L
XLogP-7.72
TPSA241.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 5-7.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate?
The IUPAC name of disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate (CID 102269691) is disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate.
What is the SMILES notation for disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate?
The canonical SMILES for disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate is Nc1cc(S(=O)(=O)O)c([O-])c2c1C(=O)c1c([O-])c(S(=O)(=O)O)cc(N)c1C2=O.[Na+].[Na+].
What is the InChIKey of disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate?
The InChIKey is WSALIDVQXCHFEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate?
disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate has a molecular weight of 474.34 g/mol, XLogP of -7.72, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4,8-diamino-9,10-dioxo-2,6-disulfoanthracene-1,5-diolate is sourced from PubChem (CID 102269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).