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

C26H49N6+3 — CID 160550459

IUPAC2-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
SMILESC.CCc1n(C)cc[n+]1C.Cc1c(C)[n+](C)c(C)n1CCCCn1c(C)c(C)[n+](C)c1C
InChIInChI=1S/C18H32N4.C7H13N2.CH4/c1-13-15(3)21(17(5)19(13)7)11-9-10-12-22-16(4)14(2)20(8)18(22)6;1-4-7-8(2)5-6-9(7)3;/h9-12H2,1-8H3;5-6H,4H2,1-3H3;1H4/q+2;+1;
InChIKeyPXXYDVDSRJAQCQ-UHFFFAOYSA-N
MW445.72 g/mol
LogP3.32
Rot. Bonds6

About 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

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 (PubChem CID 160550459) has the molecular formula C26H49N6+3 and a molecular weight of 445.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160550459
Molecular FormulaC26H49N6+3
Molecular Weight445.72 g/mol
Exact Mass445.40
IUPAC Name2-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
SMILESC.CCc1n(C)cc[n+]1C.Cc1c(C)[n+](C)c(C)n1CCCCn1c(C)c(C)[n+](C)c1C
InChIInChI=1S/C18H32N4.C7H13N2.CH4/c1-13-15(3)21(17(5)19(13)7)11-9-10-12-22-16(4)14(2)20(8)18(22)6;1-4-7-8(2)5-6-9(7)3;/h9-12H2,1-8H3;5-6H,4H2,1-3H3;1H4/q+2;+1;
InChIKeyPXXYDVDSRJAQCQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-ethyl-1-[5-(2-ethyl-3-methylimidazol-3-ium-1-yl)pentyl]-3-methylimidazol-3-ium diiodide
CID 122714846
2-ethyl-1-[6-(2-ethyl-3-methylimidazol-3-ium-1-yl)hexyl]-3-methylimidazol-3-ium diiodide
CID 155937828
1-ethyl-2,3-dimethylimidazol-3-ium;2-ethyl-1,3-dimethylimidazol-1-ium;2-ethyl-1,3,4-trimethylimidazol-1-ium;4-ethyl-1,2,3-trimethylimidazol-1-ium;methane;1,2,3,4,5-pentamethylimidazol-1-ium;1,2,3,4-tetramethylimidazol-1-ium;1,2,3-trimethylimidazol-1-ium;1,3,4-trimethylimidazol-1-ium
CID 161345766
1,2,3-trimethylimidazol-1-ium
CID 158300454
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-heptyl-1,3-dimethylimidazol-1-ium;hydron;sulfate
CID 139345066
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
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
4-ethyl-1,3,5-trimethylimidazol-3-ium
CID 22979277
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCc1n(C)cc[n+]1C.Cc1c(C)[n+](C)c(C)n1CCCCn1c(C)c(C)[n+](C)c1C.
What is the InChIKey of 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?
The InChIKey is PXXYDVDSRJAQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4.C7H13N2.CH4/c1-13-15(3)21(17(5)19(13)7)11-9-10-12-22-16(4)14(2)20(8)18(22)6;1-4-7-8(2)5-6-9(7)3;/h9-12H2,1-8H3;5-6H,4H2,1-3H3;1H4/q+2;+1;.
What are the key properties of 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?
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 has a molecular weight of 445.72 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160550459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).