1-hexyl-2,3,4-trimethylimidazol-1-ium

C12H23N2+ — CID 121299515

IUPAC1-hexyl-2,3,4-trimethylimidazol-1-ium
SMILESCCCCCC[n+]1cc(C)n(C)c1C
InChIInChI=1S/C12H23N2/c1-5-6-7-8-9-14-10-11(2)13(4)12(14)3/h10H,5-9H2,1-4H3/q+1
InChIKeyJNSJPUAKUDSCAJ-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.51
Rot. Bonds5

About 1-hexyl-2,3,4-trimethylimidazol-1-ium

1-hexyl-2,3,4-trimethylimidazol-1-ium (PubChem CID 121299515) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-hexyl-2,3,4-trimethylimidazol-1-ium.

Molecular Properties

Compound Name1-hexyl-2,3,4-trimethylimidazol-1-ium
PubChem CID121299515
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name1-hexyl-2,3,4-trimethylimidazol-1-ium
SMILESCCCCCC[n+]1cc(C)n(C)c1C
InChIInChI=1S/C12H23N2/c1-5-6-7-8-9-14-10-11(2)13(4)12(14)3/h10H,5-9H2,1-4H3/q+1
InChIKeyJNSJPUAKUDSCAJ-UHFFFAOYSA-N
XLogP2.51
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium
CID 161014464
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
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-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,3,4-trimethylimidazol-1-ium?
The IUPAC name of 1-hexyl-2,3,4-trimethylimidazol-1-ium (CID 121299515) is 1-hexyl-2,3,4-trimethylimidazol-1-ium.
What is the SMILES notation for 1-hexyl-2,3,4-trimethylimidazol-1-ium?
The canonical SMILES for 1-hexyl-2,3,4-trimethylimidazol-1-ium is CCCCCC[n+]1cc(C)n(C)c1C.
What is the InChIKey of 1-hexyl-2,3,4-trimethylimidazol-1-ium?
The InChIKey is JNSJPUAKUDSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-5-6-7-8-9-14-10-11(2)13(4)12(14)3/h10H,5-9H2,1-4H3/q+1.
What are the key properties of 1-hexyl-2,3,4-trimethylimidazol-1-ium?
1-hexyl-2,3,4-trimethylimidazol-1-ium has a molecular weight of 195.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,3,4-trimethylimidazol-1-ium is sourced from PubChem (CID 121299515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).