4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane

C55H114N8+4 — CID 159569144

IUPAC4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane
SMILESC.C.C.C.CCCCCC[n+]1cc(C)n(C)c1C.CCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCn1c(C)c[n+](C)c1C.CCCCCCn1c[n+](C)cc1CCCC
InChIInChI=1S/C14H27N2.C13H25N2.2C12H23N2.4CH4/c1-4-6-8-9-11-16-13-15(3)12-14(16)10-7-5-2;1-6-7-8-9-10-15-12(3)11(2)14(5)13(15)4;1-5-6-7-8-9-14-10-11(2)13(4)12(14)3;1-5-6-7-8-9-14-11(2)10-13(4)12(14)3;;;;/h12-13H,4-11H2,1-3H3;6-10H2,1-5H3;2*10H,5-9H2,1-4H3;4*1H4/q4*+1;;;;
InChIKeyGFAOUHROUKUHMM-UHFFFAOYSA-N
MW887.57 g/mol
LogP13.62
Rot. Bonds23

About 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane

4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane (PubChem CID 159569144) has the molecular formula C55H114N8+4 and a molecular weight of 887.57 g/mol. Its IUPAC name is 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane.

Molecular Properties

Compound Name4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane
PubChem CID159569144
Molecular FormulaC55H114N8+4
Molecular Weight887.57 g/mol
Exact Mass886.91
IUPAC Name4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane
SMILESC.C.C.C.CCCCCC[n+]1cc(C)n(C)c1C.CCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCn1c(C)c[n+](C)c1C.CCCCCCn1c[n+](C)cc1CCCC
InChIInChI=1S/C14H27N2.C13H25N2.2C12H23N2.4CH4/c1-4-6-8-9-11-16-13-15(3)12-14(16)10-7-5-2;1-6-7-8-9-10-15-12(3)11(2)14(5)13(15)4;1-5-6-7-8-9-14-10-11(2)13(4)12(14)3;1-5-6-7-8-9-14-11(2)10-13(4)12(14)3;;;;/h12-13H,4-11H2,1-3H3;6-10H2,1-5H3;2*10H,5-9H2,1-4H3;4*1H4/q4*+1;;;;
InChIKeyGFAOUHROUKUHMM-UHFFFAOYSA-N
XLogP13.62
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.57
LogP ≤ 513.62
H-Bond Donors ≤ 50
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'}

Analyze 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-4-tert-butyl-1-methylimidazol-1-ium;3-butyl-4-ethyl-1-methylimidazol-1-ium;3-butyl-1-methyl-4-propan-2-ylimidazol-1-ium;1-butyl-2,3,4,5-tetramethylimidazol-3-ium;1-butyl-2,3,4-trimethylimidazol-1-ium;3-butyl-1,2,4-trimethylimidazol-1-ium;3,4-dibutyl-1-methylimidazol-1-ium;methane
CID 159638410
1-hexyl-2,3,4-trimethylimidazol-1-ium
CID 121299515
1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium
CID 161014464
4-tert-butyl-1-heptyl-3-methylimidazol-1-ium;1-heptyl-3-methylimidazol-3-ium;1-heptyl-3-methyl-2-propan-2-ylimidazol-3-ium;1-heptyl-2,3,4,5-tetramethylimidazol-3-ium;methane
CID 159824635
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane?
The IUPAC name of 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane (CID 159569144) is 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane.
What is the SMILES notation for 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane?
The canonical SMILES for 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane is C.C.C.C.CCCCCC[n+]1cc(C)n(C)c1C.CCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCn1c(C)c[n+](C)c1C.CCCCCCn1c[n+](C)cc1CCCC.
What is the InChIKey of 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane?
The InChIKey is GFAOUHROUKUHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2.C13H25N2.2C12H23N2.4CH4/c1-4-6-8-9-11-16-13-15(3)12-14(16)10-7-5-2;1-6-7-8-9-10-15-12(3)11(2)14(5)13(15)4;1-5-6-7-8-9-14-10-11(2)13(4)12(14)3;1-5-6-7-8-9-14-11(2)10-13(4)12(14)3;;;;/h12-13H,4-11H2,1-3H3;6-10H2,1-5H3;2*10H,5-9H2,1-4H3;4*1H4/q4*+1;;;;.
What are the key properties of 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane?
4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane has a molecular weight of 887.57 g/mol, XLogP of 13.62, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-hexyl-1-methylimidazol-1-ium;1-hexyl-2,3,4,5-tetramethylimidazol-3-ium;1-hexyl-2,3,4-trimethylimidazol-1-ium;3-hexyl-1,2,4-trimethylimidazol-1-ium;methane is sourced from PubChem (CID 159569144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).