sodium;acetic acid;azane;hydrogen sulfate;hydrochloride

C2H12ClN2NaO6S — CID 173196508

IUPACsodium;acetic acid;azane;hydrogen sulfate;hydrochloride
SMILESCC(=O)O.Cl.N.N.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C2H4O2.ClH.2H3N.Na.H2O4S/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;2*1H3;;(H2,1,2,3,4)/q;;;;+1;/p-1
InChIKeyUTRJQTLDWWAFDF-UHFFFAOYSA-M
MW250.64 g/mol
LogP-3.15
Rot. Bonds

About sodium;acetic acid;azane;hydrogen sulfate;hydrochloride

sodium;acetic acid;azane;hydrogen sulfate;hydrochloride (PubChem CID 173196508) has the molecular formula C2H12ClN2NaO6S and a molecular weight of 250.64 g/mol. Its IUPAC name is sodium;acetic acid;azane;hydrogen sulfate;hydrochloride.

Molecular Properties

Compound Namesodium;acetic acid;azane;hydrogen sulfate;hydrochloride
PubChem CID173196508
Molecular FormulaC2H12ClN2NaO6S
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Namesodium;acetic acid;azane;hydrogen sulfate;hydrochloride
SMILESCC(=O)O.Cl.N.N.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C2H4O2.ClH.2H3N.Na.H2O4S/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;2*1H3;;(H2,1,2,3,4)/q;;;;+1;/p-1
InChIKeyUTRJQTLDWWAFDF-UHFFFAOYSA-M
XLogP-3.15
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 5-3.15
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

sodium;azane;hydrogen sulfate;hydrochloride
CID 173374550
sodium;hydrogen peroxide;hydrogen sulfate
CID 159927283
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
disodium;hydrogen sulfate;hydroxide;hydrochloride
CID 158787681
acetic acid;sulfuric acid
CID 157312003
sodium;hydrogen sulfate;iron;oxalic acid
CID 171782917
CID 87972700
CID 87972700
CID 20581843
CID 20581843
hexasodium;acetic acid;azane;hydride
CID 173374702
acetic acid;azane
CID 173340275
potassium;sodium;acetic acid;azane;diacetate
CID 174405846

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;azane;hydrogen sulfate;hydrochloride?
The IUPAC name of sodium;acetic acid;azane;hydrogen sulfate;hydrochloride (CID 173196508) is sodium;acetic acid;azane;hydrogen sulfate;hydrochloride.
What is the SMILES notation for sodium;acetic acid;azane;hydrogen sulfate;hydrochloride?
The canonical SMILES for sodium;acetic acid;azane;hydrogen sulfate;hydrochloride is CC(=O)O.Cl.N.N.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;acetic acid;azane;hydrogen sulfate;hydrochloride?
The InChIKey is UTRJQTLDWWAFDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O2.ClH.2H3N.Na.H2O4S/c1-2(3)4;;;;;1-5(2,3)4/h1H3,(H,3,4);1H;2*1H3;;(H2,1,2,3,4)/q;;;;+1;/p-1.
What are the key properties of sodium;acetic acid;azane;hydrogen sulfate;hydrochloride?
sodium;acetic acid;azane;hydrogen sulfate;hydrochloride has a molecular weight of 250.64 g/mol, XLogP of -3.15, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;azane;hydrogen sulfate;hydrochloride is sourced from PubChem (CID 173196508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).