2,3-diaminobenzenesulfonate;triethylazanium

C12H23N3O3S — CID 139707303

IUPAC2,3-diaminobenzenesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1cccc(S(=O)(=O)[O-])c1N
InChIInChI=1S/C6H8N2O3S.C6H15N/c7-4-2-1-3-5(6(4)8)12(9,10)11;1-4-7(5-2)6-3/h1-3H,7-8H2,(H,9,10,11);4-6H2,1-3H3
InChIKeyQWFMIRLYKBAKQI-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.31
Rot. Bonds4

About 2,3-diaminobenzenesulfonate;triethylazanium

2,3-diaminobenzenesulfonate;triethylazanium (PubChem CID 139707303) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2,3-diaminobenzenesulfonate;triethylazanium.

Molecular Properties

Compound Name2,3-diaminobenzenesulfonate;triethylazanium
PubChem CID139707303
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2,3-diaminobenzenesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1cccc(S(=O)(=O)[O-])c1N
InChIInChI=1S/C6H8N2O3S.C6H15N/c7-4-2-1-3-5(6(4)8)12(9,10)11;1-4-7(5-2)6-3/h1-3H,7-8H2,(H,9,10,11);4-6H2,1-3H3
InChIKeyQWFMIRLYKBAKQI-UHFFFAOYSA-N
XLogP-0.31
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,3-diaminobenzenesulfonate;triethylazanium?
The IUPAC name of 2,3-diaminobenzenesulfonate;triethylazanium (CID 139707303) is 2,3-diaminobenzenesulfonate;triethylazanium.
What is the SMILES notation for 2,3-diaminobenzenesulfonate;triethylazanium?
The canonical SMILES for 2,3-diaminobenzenesulfonate;triethylazanium is CC[NH+](CC)CC.Nc1cccc(S(=O)(=O)[O-])c1N.
What is the InChIKey of 2,3-diaminobenzenesulfonate;triethylazanium?
The InChIKey is QWFMIRLYKBAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.C6H15N/c7-4-2-1-3-5(6(4)8)12(9,10)11;1-4-7(5-2)6-3/h1-3H,7-8H2,(H,9,10,11);4-6H2,1-3H3.
What are the key properties of 2,3-diaminobenzenesulfonate;triethylazanium?
2,3-diaminobenzenesulfonate;triethylazanium has a molecular weight of 289.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminobenzenesulfonate;triethylazanium is sourced from PubChem (CID 139707303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).