1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium

C28H55N2+ — CID 87811109

IUPAC1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1C(C)C
InChIInChI=1S/C28H55N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-26-25-29(28(30)27(3)4)23-21-10-8-6-2/h25-27H,5-24H2,1-4H3/q+1
InChIKeyXMTYIHVXEOVLAG-UHFFFAOYSA-N
MW419.76 g/mol
LogP8.96
Rot. Bonds21

About 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium

1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium (PubChem CID 87811109) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
PubChem CID87811109
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1C(C)C
InChIInChI=1S/C28H55N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-26-25-29(28(30)27(3)4)23-21-10-8-6-2/h25-27H,5-24H2,1-4H3/q+1
InChIKeyXMTYIHVXEOVLAG-UHFFFAOYSA-N
XLogP8.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 58.96
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-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
CID 87811134
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
CID 87811155
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium (CID 87811109) is 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1C(C)C.
What is the InChIKey of 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium?
The InChIKey is XMTYIHVXEOVLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-26-25-29(28(30)27(3)4)23-21-10-8-6-2/h25-27H,5-24H2,1-4H3/q+1.
What are the key properties of 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium?
1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium has a molecular weight of 419.76 g/mol, XLogP of 8.96, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).