1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid

C16H28N2O4S — CID 161462537

IUPAC1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-][n+](C)c1
InChIInChI=1S/C8H14N2.C8H14O4S/c1-3-4-5-10-7-6-9(2)8-10;1-4-7(9)5-8(2,3)6-13(10,11)12/h7-8H,3-5H2,1-2H3;4H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyFWMPMIPAQDHSOD-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.96
Rot. Bonds8

About 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid

1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (PubChem CID 161462537) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
PubChem CID161462537
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-][n+](C)c1
InChIInChI=1S/C8H14N2.C8H14O4S/c1-3-4-5-10-7-6-9(2)8-10;1-4-7(9)5-8(2,3)6-13(10,11)12/h7-8H,3-5H2,1-2H3;4H,1,5-6H2,2-3H3,(H,10,11,12)
InChIKeyFWMPMIPAQDHSOD-UHFFFAOYSA-N
XLogP1.96
TPSA80.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (CID 161462537) is 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is C=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-][n+](C)c1.
What is the InChIKey of 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The InChIKey is FWMPMIPAQDHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C8H14O4S/c1-3-4-5-10-7-6-9(2)8-10;1-4-7(9)5-8(2,3)6-13(10,11)12/h7-8H,3-5H2,1-2H3;4H,1,5-6H2,2-3H3,(H,10,11,12).
What are the key properties of 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid has a molecular weight of 344.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 161462537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).