4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate

C8H14N2O3S — CID 175814340

IUPAC4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate
SMILESCCCCc1c[nH]c(S(=O)(=O)[O-])[n+]1C
InChIInChI=1S/C8H14N2O3S/c1-3-4-5-7-6-9-8(10(7)2)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyLGZRQXFIVCBCQU-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.09
Rot. Bonds4

About 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate

4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate (PubChem CID 175814340) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate.

Molecular Properties

Compound Name4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate
PubChem CID175814340
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate
SMILESCCCCc1c[nH]c(S(=O)(=O)[O-])[n+]1C
InChIInChI=1S/C8H14N2O3S/c1-3-4-5-7-6-9-8(10(7)2)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyLGZRQXFIVCBCQU-UHFFFAOYSA-N
XLogP0.09
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.09
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,3-dimethyl-4-nonyl-1H-imidazol-3-ium
CID 90008456
4-dodecyl-2,3-dimethyl-1H-imidazol-3-ium
CID 175999553
4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide
CID 67530778
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
CID 90333372
CID 90333372
copper;3-pentyl-1H-pyrrol-2-ol;sulfate
CID 171476600
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate
CID 118062681
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate?
The IUPAC name of 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate (CID 175814340) is 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate.
What is the SMILES notation for 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate?
The canonical SMILES for 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate is CCCCc1c[nH]c(S(=O)(=O)[O-])[n+]1C.
What is the InChIKey of 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate?
The InChIKey is LGZRQXFIVCBCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-3-4-5-7-6-9-8(10(7)2)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate?
4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate has a molecular weight of 218.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-1H-imidazol-3-ium-2-sulfonate is sourced from PubChem (CID 175814340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).