5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole

C19H30N3O+ — CID 101425846

IUPAC5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1noc(-c2cc[n+](C)cc2)n1
InChIInChI=1S/C19H30N3O/c1-3-4-5-6-7-8-9-10-11-12-18-20-19(23-21-18)17-13-15-22(2)16-14-17/h13-16H,3-12H2,1-2H3/q+1
InChIKeyCXQVZCLSNKMMNV-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.63
Rot. Bonds11

About 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole

5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole (PubChem CID 101425846) has the molecular formula C19H30N3O+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
PubChem CID101425846
Molecular FormulaC19H30N3O+
Molecular Weight316.47 g/mol
Exact Mass316.24
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
SMILESCCCCCCCCCCCc1noc(-c2cc[n+](C)cc2)n1
InChIInChI=1S/C19H30N3O/c1-3-4-5-6-7-8-9-10-11-12-18-20-19(23-21-18)17-13-15-22(2)16-14-17/h13-16H,3-12H2,1-2H3/q+1
InChIKeyCXQVZCLSNKMMNV-UHFFFAOYSA-N
XLogP4.63
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
3-hexadecyl-1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
CID 69293685
N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 91167948
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
3-undecyl-1,2,4-oxadiazol-5-amine
CID 10900725
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 90953114
2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
CID 67186319
3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-1-amine
CID 115079419

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole (CID 101425846) is 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole is CCCCCCCCCCCc1noc(-c2cc[n+](C)cc2)n1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole?
The InChIKey is CXQVZCLSNKMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N3O/c1-3-4-5-6-7-8-9-10-11-12-18-20-19(23-21-18)17-13-15-22(2)16-14-17/h13-16H,3-12H2,1-2H3/q+1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole?
5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole has a molecular weight of 316.47 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole is sourced from PubChem (CID 101425846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).