bis(2-carboxyethylazanium);sulfate

C6H16N2O8S — CID 167313259

IUPACbis(2-carboxyethylazanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O
InChIInChI=1S/2C3H7NO2.H2O4S/c2*4-2-1-3(5)6;1-5(2,3)4/h2*1-2,4H2,(H,5,6);(H2,1,2,3,4)
InChIKeyJKFOHJCBAYVSDZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP-3.93
Rot. Bonds4

About bis(2-carboxyethylazanium);sulfate

bis(2-carboxyethylazanium);sulfate (PubChem CID 167313259) has the molecular formula C6H16N2O8S and a molecular weight of 276.27 g/mol. Its IUPAC name is bis(2-carboxyethylazanium);sulfate.

Molecular Properties

Compound Namebis(2-carboxyethylazanium);sulfate
PubChem CID167313259
Molecular FormulaC6H16N2O8S
Molecular Weight276.27 g/mol
Exact Mass276.06
IUPAC Namebis(2-carboxyethylazanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O
InChIInChI=1S/2C3H7NO2.H2O4S/c2*4-2-1-3(5)6;1-5(2,3)4/h2*1-2,4H2,(H,5,6);(H2,1,2,3,4)
InChIKeyJKFOHJCBAYVSDZ-UHFFFAOYSA-N
XLogP-3.93
TPSA210.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-3.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Copper(II) bis-beta-alaninate
CID 129765136
Bis(beta-alaninate)-copper tetrahydrate
CID 129862127
3-{[(Dimethylamino)sulfonyl]amino}propanoic acid
CID 3435571
CID 19078950
CID 19078950
3-Aminopropanoic acid;sulfuric acid
CID 88435501
Bis(3-aminopropanoic acid);platinum
CID 88672305
Tris(2-carboxyethylazanide);copper
CID 145784541
Bis(3-aminopropanoic acid);ZINC
CID 145793810
Copper bis(2-carboxyethylazanide)
CID 157483831
3-Aminopropanoic acid;propan-1-amine
CID 157675970
3-Aminopropanoic acid;2-carboxyethylazanium
CID 158672686
Bis(2-carboxyethylazanium);bromide;chloride
CID 158672687

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyethylazanium);sulfate?
The IUPAC name of bis(2-carboxyethylazanium);sulfate (CID 167313259) is bis(2-carboxyethylazanium);sulfate.
What is the SMILES notation for bis(2-carboxyethylazanium);sulfate?
The canonical SMILES for bis(2-carboxyethylazanium);sulfate is O=S(=O)([O-])[O-].[NH3+]CCC(=O)O.[NH3+]CCC(=O)O.
What is the InChIKey of bis(2-carboxyethylazanium);sulfate?
The InChIKey is JKFOHJCBAYVSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO2.H2O4S/c2*4-2-1-3(5)6;1-5(2,3)4/h2*1-2,4H2,(H,5,6);(H2,1,2,3,4).
What are the key properties of bis(2-carboxyethylazanium);sulfate?
bis(2-carboxyethylazanium);sulfate has a molecular weight of 276.27 g/mol, XLogP of -3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyethylazanium);sulfate is sourced from PubChem (CID 167313259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).