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

C15H27N2O4S+ — CID 159676695

IUPAC3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCC[n+]1cc[nH]c1
InChIInChI=1S/C8H14O4S.C7H12N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);4,6-7H,2-3,5H2,1H3/p+1
InChIKeyDVWARCUULMKVKA-UHFFFAOYSA-O
MW331.46 g/mol
LogP2.15
Rot. Bonds8

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

3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (PubChem CID 159676695) has the molecular formula C15H27N2O4S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
PubChem CID159676695
Molecular FormulaC15H27N2O4S+
Molecular Weight331.46 g/mol
Exact Mass331.17
IUPAC Name3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCC[n+]1cc[nH]c1
InChIInChI=1S/C8H14O4S.C7H12N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);4,6-7H,2-3,5H2,1H3/p+1
InChIKeyDVWARCUULMKVKA-UHFFFAOYSA-O
XLogP2.15
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-butyl-3-methyl-4H-imidazol-3-ium-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
CID 161462537
1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
CID 158934109
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
CID 176903750
bis(trifluoromethylsulfonyl)azanide;3-butyl-1H-imidazol-3-ium;N,N-diethylethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 173088517
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (CID 159676695) is 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is C=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The InChIKey is DVWARCUULMKVKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14O4S.C7H12N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);4,6-7H,2-3,5H2,1H3/p+1.
What are the key properties of 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid has a molecular weight of 331.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-imidazol-3-ium;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 159676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).