1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium

C26H46N4+2 — CID 161134189

IUPAC1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium
SMILESC=Cn1cc[n+](CCCCCC)c1C.C=Cn1cc[n+](CCCCCCCC)c1C
InChIInChI=1S/C14H25N2.C12H21N2/c1-4-6-7-8-9-10-11-16-13-12-15(5-2)14(16)3;1-4-6-7-8-9-14-11-10-13(5-2)12(14)3/h5,12-13H,2,4,6-11H2,1,3H3;5,10-11H,2,4,6-9H2,1,3H3/q2*+1
InChIKeyUMOSLWADPULLDL-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.31
Rot. Bonds14

About 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium

1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium (PubChem CID 161134189) has the molecular formula C26H46N4+2 and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium.

Molecular Properties

Compound Name1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium
PubChem CID161134189
Molecular FormulaC26H46N4+2
Molecular Weight414.68 g/mol
Exact Mass414.37
IUPAC Name1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium
SMILESC=Cn1cc[n+](CCCCCC)c1C.C=Cn1cc[n+](CCCCCCCC)c1C
InChIInChI=1S/C14H25N2.C12H21N2/c1-4-6-7-8-9-10-11-16-13-12-15(5-2)14(16)3;1-4-6-7-8-9-14-11-10-13(5-2)12(14)3/h5,12-13H,2,4,6-11H2,1,3H3;5,10-11H,2,4,6-9H2,1,3H3/q2*+1
InChIKeyUMOSLWADPULLDL-UHFFFAOYSA-N
XLogP6.31
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium with MolForge

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Related Compounds

1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
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
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium?
The IUPAC name of 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium (CID 161134189) is 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium.
What is the SMILES notation for 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium?
The canonical SMILES for 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium is C=Cn1cc[n+](CCCCCC)c1C.C=Cn1cc[n+](CCCCCCCC)c1C.
What is the InChIKey of 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium?
The InChIKey is UMOSLWADPULLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2.C12H21N2/c1-4-6-7-8-9-10-11-16-13-12-15(5-2)14(16)3;1-4-6-7-8-9-14-11-10-13(5-2)12(14)3/h5,12-13H,2,4,6-11H2,1,3H3;5,10-11H,2,4,6-9H2,1,3H3/q2*+1.
What are the key properties of 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium?
1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium has a molecular weight of 414.68 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-hexyl-2-methylimidazol-3-ium;1-ethenyl-2-methyl-3-octylimidazol-3-ium is sourced from PubChem (CID 161134189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).