3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium

C17H24NO+ — CID 102218856

IUPAC3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium
SMILESCCCCCCCc1cc(-c2ccccc2)o[n+]1C
InChIInChI=1S/C17H24NO/c1-3-4-5-6-10-13-16-14-17(19-18(16)2)15-11-8-7-9-12-15/h7-9,11-12,14H,3-6,10,13H2,1-2H3/q+1
InChIKeyICDYIXZFFBHSOK-UHFFFAOYSA-N
MW258.38 g/mol
LogP4.28
Rot. Bonds7

About 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium

3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium (PubChem CID 102218856) has the molecular formula C17H24NO+ and a molecular weight of 258.38 g/mol. Its IUPAC name is 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium
PubChem CID102218856
Molecular FormulaC17H24NO+
Molecular Weight258.38 g/mol
Exact Mass258.19
IUPAC Name3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium
SMILESCCCCCCCc1cc(-c2ccccc2)o[n+]1C
InChIInChI=1S/C17H24NO/c1-3-4-5-6-10-13-16-14-17(19-18(16)2)15-11-8-7-9-12-15/h7-9,11-12,14H,3-6,10,13H2,1-2H3/q+1
InChIKeyICDYIXZFFBHSOK-UHFFFAOYSA-N
XLogP4.28
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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3-hexyl-5-(4-methylphenyl)-2-phenylfuran
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1-methyl-2-tetradecylpyridin-1-ium bromide
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3,5-di(nonyl)-1-phenylpyridin-1-ium
CID 69394551
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium?
The IUPAC name of 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium (CID 102218856) is 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium.
What is the SMILES notation for 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium?
The canonical SMILES for 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium is CCCCCCCc1cc(-c2ccccc2)o[n+]1C.
What is the InChIKey of 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium?
The InChIKey is ICDYIXZFFBHSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO/c1-3-4-5-6-10-13-16-14-17(19-18(16)2)15-11-8-7-9-12-15/h7-9,11-12,14H,3-6,10,13H2,1-2H3/q+1.
What are the key properties of 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium?
3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium has a molecular weight of 258.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-methyl-5-phenyl-1,2-oxazol-2-ium is sourced from PubChem (CID 102218856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).