4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate

C4H8N2O4S — CID 87073817

IUPAC4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
SMILESO=S(=O)([O-])OC[NH+]1C=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-2.65
Rot. Bonds3

About 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate

4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate (PubChem CID 87073817) has the molecular formula C4H8N2O4S and a molecular weight of 180.18 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
PubChem CID87073817
Molecular FormulaC4H8N2O4S
Molecular Weight180.18 g/mol
Exact Mass180.02
IUPAC Name4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
SMILESO=S(=O)([O-])OC[NH+]1C=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-2.65
TPSA83.23 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 ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Imidazolinium sulfate
CID 21197189
Imidazolinium methyl sulfate
CID 57451944
4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
CID 19882038
4,5-dihydro-1H-imidazol-1-ium;ethyl sulfate
CID 21664330
4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
4,5-dihydro-1H-imidazol-2-yl sulfate
CID 59815399
diethyl sulfate;4,5-dihydro-1H-imidazole
CID 87481147
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine;methyl sulfate
CID 88161668
3-ethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 88174645
1-aminoethyl methyl sulfate;4,5-dihydro-1H-imidazole
CID 88712454
2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
CID 88712475

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate (CID 87073817) is 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate is O=S(=O)([O-])OC[NH+]1C=NCC1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl 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-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate?
4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate has a molecular weight of 180.18 g/mol, XLogP of -2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate is sourced from PubChem (CID 87073817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).