azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate

C4H13N3O4S — CID 174760435

IUPACazane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
SMILESC1=NCCN1.COS(=O)(=O)O.N
InChIInChI=1S/C3H6N2.CH4O4S.H3N/c1-2-5-3-4-1;1-5-6(2,3)4;/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4);1H3
InChIKeyZXLWLFFRLYJQIB-UHFFFAOYSA-N
MW199.23 g/mol
LogP-0.78
Rot. Bonds1

About azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate

azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate (PubChem CID 174760435) has the molecular formula C4H13N3O4S and a molecular weight of 199.23 g/mol. Its IUPAC name is azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Nameazane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
PubChem CID174760435
Molecular FormulaC4H13N3O4S
Molecular Weight199.23 g/mol
Exact Mass199.06
IUPAC Nameazane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
SMILESC1=NCCN1.COS(=O)(=O)O.N
InChIInChI=1S/C3H6N2.CH4O4S.H3N/c1-2-5-3-4-1;1-5-6(2,3)4;/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4);1H3
InChIKeyZXLWLFFRLYJQIB-UHFFFAOYSA-N
XLogP-0.78
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The IUPAC name of azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate (CID 174760435) is azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate.
What is the SMILES notation for azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The canonical SMILES for azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate is C1=NCCN1.COS(=O)(=O)O.N.
What is the InChIKey of azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The InChIKey is ZXLWLFFRLYJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.CH4O4S.H3N/c1-2-5-3-4-1;1-5-6(2,3)4;/h3H,1-2H2,(H,4,5);1H3,(H,2,3,4);1H3.
What are the key properties of azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate has a molecular weight of 199.23 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4,5-dihydro-1H-imidazole;methyl hydrogen sulfate is sourced from PubChem (CID 174760435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).