1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C21H24FN2O+ — CID 4119584

IUPAC1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C
InChIInChI=1S/C21H24FN2O/c1-15-6-5-7-19(16(15)2)23-14-21(25,17-9-11-18(22)12-10-17)24-13-4-3-8-20(23)24/h5-7,9-12,25H,3-4,8,13-14H2,1-2H3/q+1
InChIKeyBBAVCEDYKXLSFJ-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.70
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 4119584) has the molecular formula C21H24FN2O+ and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID4119584
Molecular FormulaC21H24FN2O+
Molecular Weight339.43 g/mol
Exact Mass339.19
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C
InChIInChI=1S/C21H24FN2O/c1-15-6-5-7-19(16(15)2)23-14-21(25,17-9-11-18(22)12-10-17)24-13-4-3-8-20(23)24/h5-7,9-12,25H,3-4,8,13-14H2,1-2H3/q+1
InChIKeyBBAVCEDYKXLSFJ-UHFFFAOYSA-N
XLogP3.70
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 4119584) is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is Cc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is BBAVCEDYKXLSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O/c1-15-6-5-7-19(16(15)2)23-14-21(25,17-9-11-18(22)12-10-17)24-13-4-3-8-20(23)24/h5-7,9-12,25H,3-4,8,13-14H2,1-2H3/q+1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 339.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 4119584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).