1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane

C73H167N14+7 — CID 167565507

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1C
InChIInChI=1S/C10H19N2.C9H17N2.5C8H15N2.14CH4/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-4-5-6-11-8-7-10(3)9(11)2;5*1-3-4-5-10-7-6-9(2)8-10;;;;;;;;;;;;;;/h8-10H,3-7H2,1-2H3;7-8H,4-6H2,1-3H3;5*6-8H,3-5H2,1-2H3;14*1H4/q7*+1;;;;;;;;;;;;;;
InChIKeyFFOZMXNKYBQGTB-UHFFFAOYSA-N
MW1241.24 g/mol
LogP17.78
Rot. Bonds23

About 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane

1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane (PubChem CID 167565507) has the molecular formula C73H167N14+7 and a molecular weight of 1241.24 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
PubChem CID167565507
Molecular FormulaC73H167N14+7
Molecular Weight1241.24 g/mol
Exact Mass1240.35
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1C
InChIInChI=1S/C10H19N2.C9H17N2.5C8H15N2.14CH4/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-4-5-6-11-8-7-10(3)9(11)2;5*1-3-4-5-10-7-6-9(2)8-10;;;;;;;;;;;;;;/h8-10H,3-7H2,1-2H3;7-8H,4-6H2,1-3H3;5*6-8H,3-5H2,1-2H3;14*1H4/q7*+1;;;;;;;;;;;;;;
InChIKeyFFOZMXNKYBQGTB-UHFFFAOYSA-N
XLogP17.78
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.24
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane (CID 167565507) is 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1C.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane?
The InChIKey is FFOZMXNKYBQGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C9H17N2.5C8H15N2.14CH4/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-4-5-6-11-8-7-10(3)9(11)2;5*1-3-4-5-10-7-6-9(2)8-10;;;;;;;;;;;;;;/h8-10H,3-7H2,1-2H3;7-8H,4-6H2,1-3H3;5*6-8H,3-5H2,1-2H3;14*1H4/q7*+1;;;;;;;;;;;;;;.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane?
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane has a molecular weight of 1241.24 g/mol, XLogP of 17.78, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane is sourced from PubChem (CID 167565507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).