1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium

C22H22F2N4+2 — CID 90848164

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium
SMILESFc1ccc(C[n+]2ccn(CCn3cc[n+](Cc4ccc(F)cc4)c3)c2)cc1
InChIInChI=1S/C22H22F2N4/c23-21-5-1-19(2-6-21)15-27-13-11-25(17-27)9-10-26-12-14-28(18-26)16-20-3-7-22(24)8-4-20/h1-8,11-14,17-18H,9-10,15-16H2/q+2
InChIKeyBQRQHODJEOKOIU-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.94
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium

1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium (PubChem CID 90848164) has the molecular formula C22H22F2N4+2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium
PubChem CID90848164
Molecular FormulaC22H22F2N4+2
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium
SMILESFc1ccc(C[n+]2ccn(CCn3cc[n+](Cc4ccc(F)cc4)c3)c2)cc1
InChIInChI=1S/C22H22F2N4/c23-21-5-1-19(2-6-21)15-27-13-11-25(17-27)9-10-26-12-14-28(18-26)16-20-3-7-22(24)8-4-20/h1-8,11-14,17-18H,9-10,15-16H2/q+2
InChIKeyBQRQHODJEOKOIU-UHFFFAOYSA-N
XLogP2.94
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Bifonazole
CID 2378
1-Benzylimidazole
CID 77918
Flutrimazole
CID 3401
1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
1-(biphenyl-4-ylmethyl)-1H-imidazole
CID 12229396
1-Benzyl-3-cetyl-2-methylimidazolium iodide
CID 10436839
Dechloroclotrimazole
CID 618231
1-(1-Biphenyl-4-yl-2-phenyl-ethyl)-1H-imidazole
CID 13416469
1-(4-iodobenzyl)-1H-imidazole
CID 15984072
Bentemazole
CID 68826
4-[(4-Cyanophenyl)-imidazol-1-ylmethyl]benzonitrile
CID 133966

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium (CID 90848164) is 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium is Fc1ccc(C[n+]2ccn(CCn3cc[n+](Cc4ccc(F)cc4)c3)c2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium?
The InChIKey is BQRQHODJEOKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4/c23-21-5-1-19(2-6-21)15-27-13-11-25(17-27)9-10-26-12-14-28(18-26)16-20-3-7-22(24)8-4-20/h1-8,11-14,17-18H,9-10,15-16H2/q+2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium?
1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium has a molecular weight of 380.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-[3-[(4-fluorophenyl)methyl]imidazol-3-ium-1-yl]ethyl]imidazol-1-ium is sourced from PubChem (CID 90848164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).