2-octadecyl-1-phenyl-3-propylimidazol-3-ium

C30H51N2+ — CID 87807907

IUPAC2-octadecyl-1-phenyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCC
InChIInChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28H,3-18,22,25-26H2,1-2H3/q+1
InChIKeyIHESJHSVCFRJKX-UHFFFAOYSA-N
MW439.75 g/mol
LogP8.98
Rot. Bonds20

About 2-octadecyl-1-phenyl-3-propylimidazol-3-ium

2-octadecyl-1-phenyl-3-propylimidazol-3-ium (PubChem CID 87807907) has the molecular formula C30H51N2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-octadecyl-1-phenyl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-octadecyl-1-phenyl-3-propylimidazol-3-ium
PubChem CID87807907
Molecular FormulaC30H51N2+
Molecular Weight439.75 g/mol
Exact Mass439.40
IUPAC Name2-octadecyl-1-phenyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCC
InChIInChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28H,3-18,22,25-26H2,1-2H3/q+1
InChIKeyIHESJHSVCFRJKX-UHFFFAOYSA-N
XLogP8.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 58.98
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-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792

Frequently Asked Questions

What is the IUPAC name of 2-octadecyl-1-phenyl-3-propylimidazol-3-ium?
The IUPAC name of 2-octadecyl-1-phenyl-3-propylimidazol-3-ium (CID 87807907) is 2-octadecyl-1-phenyl-3-propylimidazol-3-ium.
What is the SMILES notation for 2-octadecyl-1-phenyl-3-propylimidazol-3-ium?
The canonical SMILES for 2-octadecyl-1-phenyl-3-propylimidazol-3-ium is CCCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCC.
What is the InChIKey of 2-octadecyl-1-phenyl-3-propylimidazol-3-ium?
The InChIKey is IHESJHSVCFRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28H,3-18,22,25-26H2,1-2H3/q+1.
What are the key properties of 2-octadecyl-1-phenyl-3-propylimidazol-3-ium?
2-octadecyl-1-phenyl-3-propylimidazol-3-ium has a molecular weight of 439.75 g/mol, XLogP of 8.98, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-1-phenyl-3-propylimidazol-3-ium is sourced from PubChem (CID 87807907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).