4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole

C22H19N2O+ — CID 11596633

IUPAC4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1-c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C22H19N2O/c1-17-21(23-22(25-17)20-10-6-3-7-11-20)19-12-14-24(15-13-19)16-18-8-4-2-5-9-18/h2-15H,16H2,1H3/q+1
InChIKeyBITUFSSQGHZPGF-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.65
Rot. Bonds4

About 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole

4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 11596633) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole
PubChem CID11596633
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1-c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C22H19N2O/c1-17-21(23-22(25-17)20-10-6-3-7-11-20)19-12-14-24(15-13-19)16-18-8-4-2-5-9-18/h2-15H,16H2,1H3/q+1
InChIKeyBITUFSSQGHZPGF-UHFFFAOYSA-N
XLogP4.65
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.65
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

5-methyl-4-naphthalen-1-yl-2-phenyl-1,3-oxazole
CID 42611623
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
2-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]-1,3-benzoxazole
CID 91680069
2-fluoro-5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)aniline
CID 115049958
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
N-benzyl-2,4-diphenyl-1,3-oxazol-5-amine
CID 16759411
2-[5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-4-phenylimidazol-1-yl]ethanol
CID 50953740
2-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-5,7-dimethyl-1,3-benzoxazole bromide
CID 91680114
5-methyl-2-methylsulfonyl-4-phenyl-1,3-oxazole
CID 21435665
1-benzylpyridin-1-ium;copper
CID 175162288
5-methyl-2-methylsulfanyl-4-phenyl-1,3-oxazole
CID 21435653

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole (CID 11596633) is 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1-c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole?
The InChIKey is BITUFSSQGHZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-17-21(23-22(25-17)20-10-6-3-7-11-20)19-12-14-24(15-13-19)16-18-8-4-2-5-9-18/h2-15H,16H2,1H3/q+1.
What are the key properties of 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole?
4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 327.41 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 11596633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).