2-hexadecyl-1-methyl-3-phenylimidazol-1-ium

C26H43N2+ — CID 87896968

IUPAC2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-27(2)23-24-28(26)25-20-17-16-18-21-25/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1
InChIKeyRVGDTKBAYRGQMO-UHFFFAOYSA-N
MW383.64 g/mol
LogP7.33
Rot. Bonds16

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

2-hexadecyl-1-methyl-3-phenylimidazol-1-ium (PubChem CID 87896968) has the molecular formula C26H43N2+ and a molecular weight of 383.64 g/mol. Its IUPAC name is 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
PubChem CID87896968
Molecular FormulaC26H43N2+
Molecular Weight383.64 g/mol
Exact Mass383.34
IUPAC Name2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-27(2)23-24-28(26)25-20-17-16-18-21-25/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1
InChIKeyRVGDTKBAYRGQMO-UHFFFAOYSA-N
XLogP7.33
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.64
LogP ≤ 57.33
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-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium
CID 87898259

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium (CID 87896968) is 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is RVGDTKBAYRGQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-27(2)23-24-28(26)25-20-17-16-18-21-25/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1.
What are the key properties of 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium?
2-hexadecyl-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 383.64 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87896968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).