sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate

C5H12N2NaO4S+ — CID 87972148

IUPACsodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate
SMILESC1=NCCN1.CCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H6N2.C2H6O4S.Na/c1-2-5-3-4-1;1-2-6-7(3,4)5;/h3H,1-2H2,(H,4,5);2H2,1H3,(H,3,4,5);/q;;+1
InChIKeyHEMRFPFGFPKANL-UHFFFAOYSA-N
MW219.22 g/mol
LogP-3.55
Rot. Bonds2

About sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate

sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate (PubChem CID 87972148) has the molecular formula C5H12N2NaO4S+ and a molecular weight of 219.22 g/mol. Its IUPAC name is sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate.

Molecular Properties

Compound Namesodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate
PubChem CID87972148
Molecular FormulaC5H12N2NaO4S+
Molecular Weight219.22 g/mol
Exact Mass219.04
IUPAC Namesodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate
SMILESC1=NCCN1.CCOS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H6N2.C2H6O4S.Na/c1-2-5-3-4-1;1-2-6-7(3,4)5;/h3H,1-2H2,(H,4,5);2H2,1H3,(H,3,4,5);/q;;+1
InChIKeyHEMRFPFGFPKANL-UHFFFAOYSA-N
XLogP-3.55
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-3.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate?
The IUPAC name of sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate (CID 87972148) is sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate.
What is the SMILES notation for sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate?
The canonical SMILES for sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate is C1=NCCN1.CCOS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate?
The InChIKey is HEMRFPFGFPKANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.C2H6O4S.Na/c1-2-5-3-4-1;1-2-6-7(3,4)5;/h3H,1-2H2,(H,4,5);2H2,1H3,(H,3,4,5);/q;;+1.
What are the key properties of sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate?
sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate has a molecular weight of 219.22 g/mol, XLogP of -3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate is sourced from PubChem (CID 87972148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).