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

C21H24BrFN2O — CID 18553191

IUPAC1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C.[Br-]
InChIInChI=1S/C21H24FN2O.BrH/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;1H/q+1;/p-1
InChIKeyOVPRETIDPCQAJS-UHFFFAOYSA-M
MW419.34 g/mol
LogP0.71
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 bromide

1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (PubChem CID 18553191) has the molecular formula C21H24BrFN2O and a molecular weight of 419.34 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 bromide.

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 bromide
PubChem CID18553191
Molecular FormulaC21H24BrFN2O
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESCc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C.[Br-]
InChIInChI=1S/C21H24FN2O.BrH/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;1H/q+1;/p-1
InChIKeyOVPRETIDPCQAJS-UHFFFAOYSA-M
XLogP0.71
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 50.71
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 bromide?
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 bromide (CID 18553191) is 1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.
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 bromide?
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 bromide is Cc1cccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)c1C.[Br-].
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 bromide?
The InChIKey is OVPRETIDPCQAJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24FN2O.BrH/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;1H/q+1;/p-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 bromide?
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide has a molecular weight of 419.34 g/mol, XLogP of 0.71, 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 bromide is sourced from PubChem (CID 18553191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).