[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate

C15H12ClN2O6+ — CID 88703781

IUPAC[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate
SMILESCOc1ccc(-c2cnc(-c3cc[n+](O[Cl+3]([O-])([O-])[O-])cc3)o2)cc1
InChIInChI=1S/C15H12ClN2O6/c1-22-13-4-2-11(3-5-13)14-10-17-15(23-14)12-6-8-18(9-7-12)24-16(19,20)21/h2-10H,1H3/q+1
InChIKeyBQYSHTOLXSTMNA-UHFFFAOYSA-N
MW351.72 g/mol
LogP-1.37
Rot. Bonds5

About [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate

[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate (PubChem CID 88703781) has the molecular formula C15H12ClN2O6+ and a molecular weight of 351.72 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate
PubChem CID88703781
Molecular FormulaC15H12ClN2O6+
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Name[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate
SMILESCOc1ccc(-c2cnc(-c3cc[n+](O[Cl+3]([O-])([O-])[O-])cc3)o2)cc1
InChIInChI=1S/C15H12ClN2O6/c1-22-13-4-2-11(3-5-13)14-10-17-15(23-14)12-6-8-18(9-7-12)24-16(19,20)21/h2-10H,1H3/q+1
InChIKeyBQYSHTOLXSTMNA-UHFFFAOYSA-N
XLogP-1.37
TPSA117.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-5-pyridin-4-yl-1,3-oxazole
CID 10422311
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 102345414
2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
CID 10361157
4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10457164
2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 58157224
2-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole bromide
CID 10454686
5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-oxazole
CID 928446
5-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-2-methylaniline
CID 143054394
4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-2-amine
CID 71401542
4-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]sulfonylmorpholine
CID 3570882
2-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 102314201
2-bromo-5-(4-methoxyphenyl)-1,3-oxazole
CID 117259601

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate (CID 88703781) is [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate is COc1ccc(-c2cnc(-c3cc[n+](O[Cl+3]([O-])([O-])[O-])cc3)o2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate?
The InChIKey is BQYSHTOLXSTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN2O6/c1-22-13-4-2-11(3-5-13)14-10-17-15(23-14)12-6-8-18(9-7-12)24-16(19,20)21/h2-10H,1H3/q+1.
What are the key properties of [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate?
[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate has a molecular weight of 351.72 g/mol, XLogP of -1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl] perchlorate is sourced from PubChem (CID 88703781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).