2-ethyl-1-octadecyl-3-phenylimidazol-1-ium

C29H49N2+ — CID 87807055

IUPAC2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CC
InChIInChI=1S/C29H49N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-27-31(29(30)4-2)28-23-20-19-21-24-28/h19-21,23-24,26-27H,3-18,22,25H2,1-2H3/q+1
InChIKeyNSUTWUGFAUCQPU-UHFFFAOYSA-N
MW425.73 g/mol
LogP8.59
Rot. Bonds19

About 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium

2-ethyl-1-octadecyl-3-phenylimidazol-1-ium (PubChem CID 87807055) has the molecular formula C29H49N2+ and a molecular weight of 425.73 g/mol. Its IUPAC name is 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
PubChem CID87807055
Molecular FormulaC29H49N2+
Molecular Weight425.73 g/mol
Exact Mass425.39
IUPAC Name2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CC
InChIInChI=1S/C29H49N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-27-31(29(30)4-2)28-23-20-19-21-24-28/h19-21,23-24,26-27H,3-18,22,25H2,1-2H3/q+1
InChIKeyNSUTWUGFAUCQPU-UHFFFAOYSA-N
XLogP8.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.73
LogP ≤ 58.59
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

2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
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
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
2-benzyl-1-nonadecyl-3-phenylimidazol-1-ium
CID 87896914
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium (CID 87807055) is 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CC.
What is the InChIKey of 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium?
The InChIKey is NSUTWUGFAUCQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-26-27-31(29(30)4-2)28-23-20-19-21-24-28/h19-21,23-24,26-27H,3-18,22,25H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium?
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium has a molecular weight of 425.73 g/mol, XLogP of 8.59, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-octadecyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).