2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate

C10H20N2O4S — CID 87261916

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
SMILESCCCCc1[nH]cc[n+]1C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C8H14N2.C2H6O4S/c1-3-4-5-8-9-6-7-10(8)2;1-2-6-7(3,4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHUVPZQCFFRWALE-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.66
Rot. Bonds5

About 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate

2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate (PubChem CID 87261916) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
PubChem CID87261916
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
SMILESCCCCc1[nH]cc[n+]1C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C8H14N2.C2H6O4S/c1-3-4-5-8-9-6-7-10(8)2;1-2-6-7(3,4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHUVPZQCFFRWALE-UHFFFAOYSA-N
XLogP0.66
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.66
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 90333372
CID 90333372
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
CID 87723092
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87221643
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
CID 173474418
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
dysprosium(3+);ethyl sulfate
CID 57346753
ethyl sulfate;yttrium(3+)
CID 57361497

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate (CID 87261916) is 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate is CCCCc1[nH]cc[n+]1C.CCOS(=O)(=O)[O-].
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The InChIKey is HUVPZQCFFRWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2H6O4S/c1-3-4-5-8-9-6-7-10(8)2;1-2-6-7(3,4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate has a molecular weight of 264.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate is sourced from PubChem (CID 87261916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).