5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide

C23H21BrN2O — CID 169450237

IUPAC5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
SMILESCc1ccc(-c2cnc(-c3ccc[n+](Cc4cccc(C)c4)c3)o2)cc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c1-17-8-10-20(11-9-17)22-14-24-23(26-22)21-7-4-12-25(16-21)15-19-6-3-5-18(2)13-19;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyRZXBFSPJLVWWQP-UHFFFAOYSA-M
MW421.34 g/mol
LogP1.97
Rot. Bonds4

About 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide

5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide (PubChem CID 169450237) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
PubChem CID169450237
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
SMILESCc1ccc(-c2cnc(-c3ccc[n+](Cc4cccc(C)c4)c3)o2)cc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c1-17-8-10-20(11-9-17)22-14-24-23(26-22)21-7-4-12-25(16-21)15-19-6-3-5-18(2)13-19;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyRZXBFSPJLVWWQP-UHFFFAOYSA-M
XLogP1.97
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.97
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

OL-135
CID 10427006
1,4-Bis(5-phenyl-2-oxazolyl)benzene
CID 15732
3-(5-(4-Methoxyphenyl)-2-oxazolyl)pyridine
CID 928446
2,5-Bis(4-biphenylyl)oxazole
CID 95231
Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-
CID 617263
1-[5-(Pyridin-2-yl)-1,3-oxazol-2-yl]-7-[3-(trifluoromethyl)phenyl]heptan-1-one
CID 16735158
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
3-(4-Phenylphenyl)-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-1-one
CID 16737951
2-(Biphenyl-4-yl)-5-phenyloxazole
CID 96728
Pyridine, 4-(5-phenyl-2-oxazolyl)-
CID 156519
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-benzylphenyl)propane
CID 16735162
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-hexylphenyl)heptane
CID 16735350

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide?
The IUPAC name of 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide (CID 169450237) is 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide.
What is the SMILES notation for 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide?
The canonical SMILES for 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide is Cc1ccc(-c2cnc(-c3ccc[n+](Cc4cccc(C)c4)c3)o2)cc1.[Br-].
What is the InChIKey of 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide?
The InChIKey is RZXBFSPJLVWWQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2O.BrH/c1-17-8-10-20(11-9-17)22-14-24-23(26-22)21-7-4-12-25(16-21)15-19-6-3-5-18(2)13-19;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide?
5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide has a molecular weight of 421.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide is sourced from PubChem (CID 169450237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).