2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate

C7H14N2O5S — CID 141483364

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
SMILESCc1n(CCO)cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C7H13N2O.H2O4S/c1-7-8(2)3-4-9(7)5-6-10;1-5(2,3)4/h3-4,10H,5-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXANGOLFPSPCUSZ-UHFFFAOYSA-M
MW238.26 g/mol
LogP-1.38
Rot. Bonds2

About 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate

2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate (PubChem CID 141483364) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
PubChem CID141483364
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
SMILESCc1n(CCO)cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C7H13N2O.H2O4S/c1-7-8(2)3-4-9(7)5-6-10;1-5(2,3)4/h3-4,10H,5-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXANGOLFPSPCUSZ-UHFFFAOYSA-M
XLogP-1.38
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
CID 71619311
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
1-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]-1,1,2,3,3,3-hexafluoropropane-2-sulfonic acid
CID 102418050
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dimethylimidazol-3-ium
CID 100942517
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
3-methylbut-2-ene-1-sulfonate;1,2,3-trimethylimidazol-1-ium
CID 88537362
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate (CID 141483364) is 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate is Cc1n(CCO)cc[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate?
The InChIKey is XANGOLFPSPCUSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.H2O4S/c1-7-8(2)3-4-9(7)5-6-10;1-5(2,3)4/h3-4,10H,5-6H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate?
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate has a molecular weight of 238.26 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate is sourced from PubChem (CID 141483364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).