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

C58H120N8+4 — CID 159824635

IUPAC4-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
SMILESC.C.C.C.CCCCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C15H29N2.2C14H27N2.C11H21N2.4CH4/c1-6-7-8-9-10-11-17-12-14(15(2,3)4)16(5)13-17;1-6-7-8-9-10-11-16-13(3)12(2)15(5)14(16)4;1-5-6-7-8-9-10-16-12-11-15(4)14(16)13(2)3;1-3-4-5-6-7-8-13-10-9-12(2)11-13;;;;/h12-13H,6-11H2,1-5H3;6-11H2,1-5H3;11-13H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;4*1H4/q4*+1;;;;
InChIKeyNZMWSWDNNRWIQA-UHFFFAOYSA-N
MW929.65 g/mol
LogP15.02
Rot. Bonds25

About 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

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 (PubChem CID 159824635) has the molecular formula C58H120N8+4 and a molecular weight of 929.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159824635
Molecular FormulaC58H120N8+4
Molecular Weight929.65 g/mol
Exact Mass928.96
IUPAC Name4-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
SMILESC.C.C.C.CCCCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C15H29N2.2C14H27N2.C11H21N2.4CH4/c1-6-7-8-9-10-11-17-12-14(15(2,3)4)16(5)13-17;1-6-7-8-9-10-11-16-13(3)12(2)15(5)14(16)4;1-5-6-7-8-9-10-16-12-11-15(4)14(16)13(2)3;1-3-4-5-6-7-8-13-10-9-12(2)11-13;;;;/h12-13H,6-11H2,1-5H3;6-11H2,1-5H3;11-13H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;4*1H4/q4*+1;;;;
InChIKeyNZMWSWDNNRWIQA-UHFFFAOYSA-N
XLogP15.02
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.65
LogP ≤ 515.02
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-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 with MolForge

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Related Compounds

1-methyl-3-nonyl-2-propan-2-ylimidazol-1-ium
CID 87808107
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
2-ethyl-1,3-dimethylimidazol-1-ium;methane;1,2,4,5-tetramethyl-3-[4-(2,3,4,5-tetramethylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 160550459
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
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-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CCCCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCCCn1c(C)c(C)[n+](C)c1C.CCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is NZMWSWDNNRWIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2.2C14H27N2.C11H21N2.4CH4/c1-6-7-8-9-10-11-17-12-14(15(2,3)4)16(5)13-17;1-6-7-8-9-10-11-16-13(3)12(2)15(5)14(16)4;1-5-6-7-8-9-10-16-12-11-15(4)14(16)13(2)3;1-3-4-5-6-7-8-13-10-9-12(2)11-13;;;;/h12-13H,6-11H2,1-5H3;6-11H2,1-5H3;11-13H,5-10H2,1-4H3;9-11H,3-8H2,1-2H3;4*1H4/q4*+1;;;;.
What are the key properties of 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?
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 has a molecular weight of 929.65 g/mol, XLogP of 15.02, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159824635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).