1-butyl-3-decylimidazol-3-ium;hydrogen sulfate

C17H34N2O4S — CID 168720001

IUPAC1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
SMILESCCCCCCCCCC[n+]1ccn(CCCC)c1.O=S(=O)([O-])O
InChIInChI=1S/C17H33N2.H2O4S/c1-3-5-7-8-9-10-11-12-14-19-16-15-18(17-19)13-6-4-2;1-5(2,3)4/h15-17H,3-14H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAURDKKPLTRQGSG-UHFFFAOYSA-M
MW362.54 g/mol
LogP3.72
Rot. Bonds12

About 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate

1-butyl-3-decylimidazol-3-ium;hydrogen sulfate (PubChem CID 168720001) has the molecular formula C17H34N2O4S and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
PubChem CID168720001
Molecular FormulaC17H34N2O4S
Molecular Weight362.54 g/mol
Exact Mass362.22
IUPAC Name1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
SMILESCCCCCCCCCC[n+]1ccn(CCCC)c1.O=S(=O)([O-])O
InChIInChI=1S/C17H33N2.H2O4S/c1-3-5-7-8-9-10-11-12-14-19-16-15-18(17-19)13-6-4-2;1-5(2,3)4/h15-17H,3-14H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAURDKKPLTRQGSG-UHFFFAOYSA-M
XLogP3.72
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium acetate
CID 142550854
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate?
The IUPAC name of 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate (CID 168720001) is 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate is CCCCCCCCCC[n+]1ccn(CCCC)c1.O=S(=O)([O-])O.
What is the InChIKey of 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate?
The InChIKey is AURDKKPLTRQGSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.H2O4S/c1-3-5-7-8-9-10-11-12-14-19-16-15-18(17-19)13-6-4-2;1-5(2,3)4/h15-17H,3-14H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate?
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate has a molecular weight of 362.54 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-decylimidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 168720001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).