(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate

C13H21N2O3S+ — CID 123485241

IUPAC(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate
SMILESC=CCn1cc[n+](CCCC)c1OS(=O)(=O)CC=C
InChIInChI=1S/C13H21N2O3S/c1-4-7-9-15-11-10-14(8-5-2)13(15)18-19(16,17)12-6-3/h5-6,10-11H,2-4,7-9,12H2,1H3/q+1
InChIKeyJFXRFCQFUMKIBY-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.66
Rot. Bonds9

About (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate

(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate (PubChem CID 123485241) has the molecular formula C13H21N2O3S+ and a molecular weight of 285.39 g/mol. Its IUPAC name is (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate
PubChem CID123485241
Molecular FormulaC13H21N2O3S+
Molecular Weight285.39 g/mol
Exact Mass285.13
IUPAC Name(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate
SMILESC=CCn1cc[n+](CCCC)c1OS(=O)(=O)CC=C
InChIInChI=1S/C13H21N2O3S/c1-4-7-9-15-11-10-14(8-5-2)13(15)18-19(16,17)12-6-3/h5-6,10-11H,2-4,7-9,12H2,1H3/q+1
InChIKeyJFXRFCQFUMKIBY-UHFFFAOYSA-N
XLogP1.66
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate
CID 57475901
(1,3-diethylimidazol-1-ium-2-yl) ethanesulfonate
CID 123790003
(1-methyl-3-prop-2-enylimidazol-1-ium-2-yl) propanoate
CID 123886292
1,3-dibutylimidazol-1-ium-2-carboxylic acid
CID 58307877
lithium;carbanide;pentyl prop-2-ene-1-sulfonate
CID 174547804
1,2,3-tributylimidazol-1-ium
CID 87809363
1-butyl-3-ethyl-2-pentylimidazol-1-ium
CID 87805607
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 90966357
boric acid;1-butyl-3-prop-2-enylimidazol-1-ium
CID 175194275
(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
CID 57483572
1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium
CID 161134189
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate?
The IUPAC name of (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate (CID 123485241) is (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate.
What is the SMILES notation for (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate?
The canonical SMILES for (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate is C=CCn1cc[n+](CCCC)c1OS(=O)(=O)CC=C.
What is the InChIKey of (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate?
The InChIKey is JFXRFCQFUMKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O3S/c1-4-7-9-15-11-10-14(8-5-2)13(15)18-19(16,17)12-6-3/h5-6,10-11H,2-4,7-9,12H2,1H3/q+1.
What are the key properties of (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate?
(1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate has a molecular weight of 285.39 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-prop-2-enylimidazol-1-ium-2-yl) prop-2-ene-1-sulfonate is sourced from PubChem (CID 123485241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).