4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium

C99H206N16+8 — CID 158217035

IUPAC4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium
SMILESC.C.C.C.C.C.C.C.CCCCCC[n+]1ccn(C(C)C)c1.CCCCCC[n+]1ccn(CC)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](CCC)c1.CCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCn1c(C)c(C)[n+](C)c1C.CCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C13H25N2.4C12H23N2.C11H21N2.C10H19N2.C9H17N2.8CH4/c1-6-7-8-9-15-10-12(13(2,3)4)14(5)11-15;1-6-7-8-9-14-11(3)10(2)13(5)12(14)4;1-5-6-7-8-14-10-9-13(4)12(14)11(2)3;1-4-5-6-7-8-13-9-10-14(11-13)12(2)3;1-3-5-6-7-9-14-11-10-13(12-14)8-4-2;1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;;;;;;;;/h10-11H,6-9H2,1-5H3;6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;
InChIKeyZAGSRBDWXNOWCG-UHFFFAOYSA-N
MW1620.85 g/mol
LogP24.42
Rot. Bonds41

About 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium

4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium (PubChem CID 158217035) has the molecular formula C99H206N16+8 and a molecular weight of 1620.85 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium
PubChem CID158217035
Molecular FormulaC99H206N16+8
Molecular Weight1620.85 g/mol
Exact Mass1619.66
IUPAC Name4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium
SMILESC.C.C.C.C.C.C.C.CCCCCC[n+]1ccn(C(C)C)c1.CCCCCC[n+]1ccn(CC)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](CCC)c1.CCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCn1c(C)c(C)[n+](C)c1C.CCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1C(C)C
InChIInChI=1S/C13H25N2.4C12H23N2.C11H21N2.C10H19N2.C9H17N2.8CH4/c1-6-7-8-9-15-10-12(13(2,3)4)14(5)11-15;1-6-7-8-9-14-11(3)10(2)13(5)12(14)4;1-5-6-7-8-14-10-9-13(4)12(14)11(2)3;1-4-5-6-7-8-13-9-10-14(11-13)12(2)3;1-3-5-6-7-9-14-11-10-13(12-14)8-4-2;1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;;;;;;;;/h10-11H,6-9H2,1-5H3;6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;
InChIKeyZAGSRBDWXNOWCG-UHFFFAOYSA-N
XLogP24.42
TPSA70.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001620.85
LogP ≤ 524.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium?
The IUPAC name of 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium (CID 158217035) is 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium.
What is the SMILES notation for 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium?
The canonical SMILES for 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium is C.C.C.C.C.C.C.C.CCCCCC[n+]1ccn(C(C)C)c1.CCCCCC[n+]1ccn(CC)c1.CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](CCC)c1.CCCCC[n+]1cc(C(C)(C)C)n(C)c1.CCCCCn1c(C)c(C)[n+](C)c1C.CCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1C(C)C.
What is the InChIKey of 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium?
The InChIKey is ZAGSRBDWXNOWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2.4C12H23N2.C11H21N2.C10H19N2.C9H17N2.8CH4/c1-6-7-8-9-15-10-12(13(2,3)4)14(5)11-15;1-6-7-8-9-14-11(3)10(2)13(5)12(14)4;1-5-6-7-8-14-10-9-13(4)12(14)11(2)3;1-4-5-6-7-8-13-9-10-14(11-13)12(2)3;1-3-5-6-7-9-14-11-10-13(12-14)8-4-2;1-3-5-6-7-8-13-10-9-12(4-2)11-13;1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;;;;;;;;/h10-11H,6-9H2,1-5H3;6-9H2,1-5H3;9-11H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;.
What are the key properties of 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium?
4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium has a molecular weight of 1620.85 g/mol, XLogP of 24.42, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-1-pentylimidazol-1-ium;1-ethyl-3-hexylimidazol-3-ium;1-hexyl-3-methylimidazol-3-ium;1-hexyl-3-propan-2-ylimidazol-1-ium;1-hexyl-3-propylimidazol-3-ium;methane;1-methyl-3-pentylimidazol-1-ium;1-methyl-3-pentyl-2-propan-2-ylimidazol-1-ium;1,2,4,5-tetramethyl-3-pentylimidazol-1-ium is sourced from PubChem (CID 158217035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).