1,2-diphenyl-3-tetradecylimidazol-3-ium

C29H41N2+ — CID 87806578

IUPAC1,2-diphenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30-25-26-31(28-22-17-14-18-23-28)29(30)27-20-15-13-16-21-27/h13-18,20-23,25-26H,2-12,19,24H2,1H3/q+1
InChIKeyFPGIMKADQYQKBM-UHFFFAOYSA-N
MW417.66 g/mol
LogP8.13
Rot. Bonds15

About 1,2-diphenyl-3-tetradecylimidazol-3-ium

1,2-diphenyl-3-tetradecylimidazol-3-ium (PubChem CID 87806578) has the molecular formula C29H41N2+ and a molecular weight of 417.66 g/mol. Its IUPAC name is 1,2-diphenyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1,2-diphenyl-3-tetradecylimidazol-3-ium
PubChem CID87806578
Molecular FormulaC29H41N2+
Molecular Weight417.66 g/mol
Exact Mass417.33
IUPAC Name1,2-diphenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30-25-26-31(28-22-17-14-18-23-28)29(30)27-20-15-13-16-21-27/h13-18,20-23,25-26H,2-12,19,24H2,1H3/q+1
InChIKeyFPGIMKADQYQKBM-UHFFFAOYSA-N
XLogP8.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.66
LogP ≤ 58.13
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-heptyl-2,3-diphenylimidazol-1-ium
CID 87809749
1-nonadecyl-2,3-diphenylimidazol-1-ium
CID 87810380
1-butyl-2,3-diphenylimidazol-1-ium
CID 87808145
1-ethyl-2,3-diphenylimidazol-1-ium
CID 87805363
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
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

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-3-tetradecylimidazol-3-ium?
The IUPAC name of 1,2-diphenyl-3-tetradecylimidazol-3-ium (CID 87806578) is 1,2-diphenyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1,2-diphenyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1,2-diphenyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1,2-diphenyl-3-tetradecylimidazol-3-ium?
The InChIKey is FPGIMKADQYQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-30-25-26-31(28-22-17-14-18-23-28)29(30)27-20-15-13-16-21-27/h13-18,20-23,25-26H,2-12,19,24H2,1H3/q+1.
What are the key properties of 1,2-diphenyl-3-tetradecylimidazol-3-ium?
1,2-diphenyl-3-tetradecylimidazol-3-ium has a molecular weight of 417.66 g/mol, XLogP of 8.13, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 87806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).