1-hexadecyl-2-methyl-3-octylimidazol-1-ium

C28H55N2+ — CID 87808241

IUPAC1-hexadecyl-2-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C
InChIInChI=1S/C28H55N2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-30-27-26-29(28(30)3)24-22-20-11-9-7-5-2/h26-27H,4-25H2,1-3H3/q+1
InChIKeyNDQWMMWXMPHBEE-UHFFFAOYSA-N
MW419.76 g/mol
LogP8.93
Rot. Bonds22

About 1-hexadecyl-2-methyl-3-octylimidazol-1-ium

1-hexadecyl-2-methyl-3-octylimidazol-1-ium (PubChem CID 87808241) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1-hexadecyl-2-methyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Name1-hexadecyl-2-methyl-3-octylimidazol-1-ium
PubChem CID87808241
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1-hexadecyl-2-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C
InChIInChI=1S/C28H55N2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-30-27-26-29(28(30)3)24-22-20-11-9-7-5-2/h26-27H,4-25H2,1-3H3/q+1
InChIKeyNDQWMMWXMPHBEE-UHFFFAOYSA-N
XLogP8.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 58.93
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-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-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2-methyl-3-octylimidazol-1-ium?
The IUPAC name of 1-hexadecyl-2-methyl-3-octylimidazol-1-ium (CID 87808241) is 1-hexadecyl-2-methyl-3-octylimidazol-1-ium.
What is the SMILES notation for 1-hexadecyl-2-methyl-3-octylimidazol-1-ium?
The canonical SMILES for 1-hexadecyl-2-methyl-3-octylimidazol-1-ium is CCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1C.
What is the InChIKey of 1-hexadecyl-2-methyl-3-octylimidazol-1-ium?
The InChIKey is NDQWMMWXMPHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-30-27-26-29(28(30)3)24-22-20-11-9-7-5-2/h26-27H,4-25H2,1-3H3/q+1.
What are the key properties of 1-hexadecyl-2-methyl-3-octylimidazol-1-ium?
1-hexadecyl-2-methyl-3-octylimidazol-1-ium has a molecular weight of 419.76 g/mol, XLogP of 8.93, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-methyl-3-octylimidazol-1-ium is sourced from PubChem (CID 87808241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).