sodium;ethyl carbamimidate;hydrogen sulfate

C3H9N2NaO5S — CID 23671747

IUPACsodium;ethyl carbamimidate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[H]/N=C(/N)OCC.[Na+]
InChIInChI=1S/C3H8N2O.Na.H2O4S/c1-2-6-3(4)5;;1-5(2,3)4/h2H2,1H3,(H3,4,5);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyHUKVWBNITUJFOB-UHFFFAOYSA-M
MW208.17 g/mol
LogP-4.08
Rot. Bonds1

About sodium;ethyl carbamimidate;hydrogen sulfate

sodium;ethyl carbamimidate;hydrogen sulfate (PubChem CID 23671747) has the molecular formula C3H9N2NaO5S and a molecular weight of 208.17 g/mol. Its IUPAC name is sodium;ethyl carbamimidate;hydrogen sulfate.

Molecular Properties

Compound Namesodium;ethyl carbamimidate;hydrogen sulfate
PubChem CID23671747
Molecular FormulaC3H9N2NaO5S
Molecular Weight208.17 g/mol
Exact Mass208.01
IUPAC Namesodium;ethyl carbamimidate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[H]/N=C(/N)OCC.[Na+]
InChIInChI=1S/C3H8N2O.Na.H2O4S/c1-2-6-3(4)5;;1-5(2,3)4/h2H2,1H3,(H3,4,5);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyHUKVWBNITUJFOB-UHFFFAOYSA-M
XLogP-4.08
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-4.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl carbamimidate;hydrogen sulfate?
The IUPAC name of sodium;ethyl carbamimidate;hydrogen sulfate (CID 23671747) is sodium;ethyl carbamimidate;hydrogen sulfate.
What is the SMILES notation for sodium;ethyl carbamimidate;hydrogen sulfate?
The canonical SMILES for sodium;ethyl carbamimidate;hydrogen sulfate is O=S(=O)([O-])O.[H]/N=C(/N)OCC.[Na+].
What is the InChIKey of sodium;ethyl carbamimidate;hydrogen sulfate?
The InChIKey is HUKVWBNITUJFOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8N2O.Na.H2O4S/c1-2-6-3(4)5;;1-5(2,3)4/h2H2,1H3,(H3,4,5);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;ethyl carbamimidate;hydrogen sulfate?
sodium;ethyl carbamimidate;hydrogen sulfate has a molecular weight of 208.17 g/mol, XLogP of -4.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl carbamimidate;hydrogen sulfate is sourced from PubChem (CID 23671747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).