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

C21H25BrN2O2 — CID 18553230

IUPAC3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1.[Br-]
InChIInChI=1S/C21H25N2O2.BrH/c1-16-7-3-4-8-19(16)22-15-21(24,23-14-6-5-9-20(22)23)17-10-12-18(25-2)13-11-17;/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyVONBNNZYHZHAQR-UHFFFAOYSA-M
MW417.35 g/mol
LogP0.27
Rot. Bonds3

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

3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (PubChem CID 18553230) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
PubChem CID18553230
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1.[Br-]
InChIInChI=1S/C21H25N2O2.BrH/c1-16-7-3-4-8-19(16)22-15-21(24,23-14-6-5-9-20(22)23)17-10-12-18(25-2)13-11-17;/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyVONBNNZYHZHAQR-UHFFFAOYSA-M
XLogP0.27
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The IUPAC name of 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide (CID 18553230) is 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is COc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCCC3)cc1.[Br-].
What is the InChIKey of 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
The InChIKey is VONBNNZYHZHAQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2O2.BrH/c1-16-7-3-4-8-19(16)22-15-21(24,23-14-6-5-9-20(22)23)17-10-12-18(25-2)13-11-17;/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide?
3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide has a molecular weight of 417.35 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide is sourced from PubChem (CID 18553230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).