hydrogen sulfate;3-methyl-1H-imidazol-3-ium

C4H8N2O4S — CID 16664865

IUPAChydrogen sulfate;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C4H6N2.H2O4S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)
InChIKeyTVEOIQKGZSIMNG-UHFFFAOYSA-N
MW180.19 g/mol
LogP-1.16
Rot. Bonds

About hydrogen sulfate;3-methyl-1H-imidazol-3-ium

hydrogen sulfate;3-methyl-1H-imidazol-3-ium (PubChem CID 16664865) has the molecular formula C4H8N2O4S and a molecular weight of 180.19 g/mol. Its IUPAC name is hydrogen sulfate;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namehydrogen sulfate;3-methyl-1H-imidazol-3-ium
PubChem CID16664865
Molecular FormulaC4H8N2O4S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Namehydrogen sulfate;3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C4H6N2.H2O4S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4)
InChIKeyTVEOIQKGZSIMNG-UHFFFAOYSA-N
XLogP-1.16
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze hydrogen sulfate;3-methyl-1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;3-methyl-1H-imidazol-3-ium?
The IUPAC name of hydrogen sulfate;3-methyl-1H-imidazol-3-ium (CID 16664865) is hydrogen sulfate;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for hydrogen sulfate;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for hydrogen sulfate;3-methyl-1H-imidazol-3-ium is C[n+]1cc[nH]c1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;3-methyl-1H-imidazol-3-ium?
The InChIKey is TVEOIQKGZSIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.H2O4S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;3-methyl-1H-imidazol-3-ium?
hydrogen sulfate;3-methyl-1H-imidazol-3-ium has a molecular weight of 180.19 g/mol, XLogP of -1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 16664865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).