1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate

C9H21N2O5S+ — CID 160570305

IUPAC1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
SMILESCCOS(=O)(=O)O.CCn1cc[n+](C)c1C.O
InChIInChI=1S/C7H13N2.C2H6O4S.H2O/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5;/h5-6H,4H2,1-3H3;2H2,1H3,(H,3,4,5);1H2/q+1;;
InChIKeyOCYLRKZSDKZSFQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.36
Rot. Bonds3

About 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate

1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate (PubChem CID 160570305) has the molecular formula C9H21N2O5S+ and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
PubChem CID160570305
Molecular FormulaC9H21N2O5S+
Molecular Weight269.34 g/mol
Exact Mass269.12
IUPAC Name1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
SMILESCCOS(=O)(=O)O.CCn1cc[n+](C)c1C.O
InChIInChI=1S/C7H13N2.C2H6O4S.H2O/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5;/h5-6H,4H2,1-3H3;2H2,1H3,(H,3,4,5);1H2/q+1;;
InChIKeyOCYLRKZSDKZSFQ-UHFFFAOYSA-N
XLogP-0.36
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl dihydrogen phosphate;1-ethyl-2,3-dimethylimidazol-3-ium
CID 87431141
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
CID 141483364
ethyl hydrogen sulfate
CID 6004
1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141212969
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
cyano-difluoro-(1,1,2,2,2-pentafluoroethyl)boranuide;1-ethyl-2,3-dimethylimidazol-3-ium
CID 89251299
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121
CID 173432224
CID 173432224
CID 175068530
CID 175068530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate?
The IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate (CID 160570305) is 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate is CCOS(=O)(=O)O.CCn1cc[n+](C)c1C.O.
What is the InChIKey of 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate?
The InChIKey is OCYLRKZSDKZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2H6O4S.H2O/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5;/h5-6H,4H2,1-3H3;2H2,1H3,(H,3,4,5);1H2/q+1;;.
What are the key properties of 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate?
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate has a molecular weight of 269.34 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate is sourced from PubChem (CID 160570305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).