2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole

C12H21N2O+ — CID 23659640

IUPAC2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole
SMILESCc1nc(C)c(C[N+]2(C)CCCCC2)o1
InChIInChI=1S/C12H21N2O/c1-10-12(15-11(2)13-10)9-14(3)7-5-4-6-8-14/h4-9H2,1-3H3/q+1
InChIKeyKYLXOGBJPGDCIY-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.42
Rot. Bonds2

About 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole

2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole (PubChem CID 23659640) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole
PubChem CID23659640
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole
SMILESCc1nc(C)c(C[N+]2(C)CCCCC2)o1
InChIInChI=1S/C12H21N2O/c1-10-12(15-11(2)13-10)9-14(3)7-5-4-6-8-14/h4-9H2,1-3H3/q+1
InChIKeyKYLXOGBJPGDCIY-UHFFFAOYSA-N
XLogP2.42
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole (CID 23659640) is 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole is Cc1nc(C)c(C[N+]2(C)CCCCC2)o1.
What is the InChIKey of 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole?
The InChIKey is KYLXOGBJPGDCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O/c1-10-12(15-11(2)13-10)9-14(3)7-5-4-6-8-14/h4-9H2,1-3H3/q+1.
What are the key properties of 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole?
2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole has a molecular weight of 209.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 23659640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).