4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate

C4H8N2O4S — CID 57104979

IUPAC4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCN1C=NCC1
InChIInChI=1S/C4H8N2O4S/c7-11(8,9)10-4-6-2-1-5-3-6/h3H,1-2,4H2,(H,7,8,9)
InChIKeyFTICBQKLBRSBNO-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.89
Rot. Bonds3

About 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate

4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate (PubChem CID 57104979) has the molecular formula C4H8N2O4S and a molecular weight of 180.18 g/mol. Its IUPAC name is 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate.

Molecular Properties

Compound Name4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate
PubChem CID57104979
Molecular FormulaC4H8N2O4S
Molecular Weight180.18 g/mol
Exact Mass180.02
IUPAC Name4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCN1C=NCC1
InChIInChI=1S/C4H8N2O4S/c7-11(8,9)10-4-6-2-1-5-3-6/h3H,1-2,4H2,(H,7,8,9)
InChIKeyFTICBQKLBRSBNO-UHFFFAOYSA-N
XLogP-0.89
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
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 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate?
The IUPAC name of 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate (CID 57104979) is 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate.
What is the SMILES notation for 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate?
The canonical SMILES for 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate is O=S(=O)(O)OCN1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate?
The InChIKey is FTICBQKLBRSBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O4S/c7-11(8,9)10-4-6-2-1-5-3-6/h3H,1-2,4H2,(H,7,8,9).
What are the key properties of 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate?
4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate has a molecular weight of 180.18 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazol-1-ylmethyl hydrogen sulfate is sourced from PubChem (CID 57104979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).