2-methyl-3-octyl-1,3-oxazol-3-ium

C12H22NO+ — CID 151190612

IUPAC2-methyl-3-octyl-1,3-oxazol-3-ium
SMILESCCCCCCCC[n+]1ccoc1C
InChIInChI=1S/C12H22NO/c1-3-4-5-6-7-8-9-13-10-11-14-12(13)2/h10-11H,3-9H2,1-2H3/q+1
InChIKeyNGFUZYJHBACKFY-UHFFFAOYSA-N
MW196.31 g/mol
LogP3.24
Rot. Bonds7

About 2-methyl-3-octyl-1,3-oxazol-3-ium

2-methyl-3-octyl-1,3-oxazol-3-ium (PubChem CID 151190612) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is 2-methyl-3-octyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-octyl-1,3-oxazol-3-ium
PubChem CID151190612
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name2-methyl-3-octyl-1,3-oxazol-3-ium
SMILESCCCCCCCC[n+]1ccoc1C
InChIInChI=1S/C12H22NO/c1-3-4-5-6-7-8-9-13-10-11-14-12(13)2/h10-11H,3-9H2,1-2H3/q+1
InChIKeyNGFUZYJHBACKFY-UHFFFAOYSA-N
XLogP3.24
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.24
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

bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
1,3-didecyl-2-methylimidazol-1-ium iodide
CID 140989059
3-hexyl-2-methyl-1,3-thiazol-3-ium
CID 151852754
3-heptyl-2-methyl-1,3-thiazol-3-ium
CID 87997438
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
2,3-dimethyl-1-octylpyridin-1-ium bromide
CID 46210877
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-octyl-1,3-oxazol-3-ium?
The IUPAC name of 2-methyl-3-octyl-1,3-oxazol-3-ium (CID 151190612) is 2-methyl-3-octyl-1,3-oxazol-3-ium.
What is the SMILES notation for 2-methyl-3-octyl-1,3-oxazol-3-ium?
The canonical SMILES for 2-methyl-3-octyl-1,3-oxazol-3-ium is CCCCCCCC[n+]1ccoc1C.
What is the InChIKey of 2-methyl-3-octyl-1,3-oxazol-3-ium?
The InChIKey is NGFUZYJHBACKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO/c1-3-4-5-6-7-8-9-13-10-11-14-12(13)2/h10-11H,3-9H2,1-2H3/q+1.
What are the key properties of 2-methyl-3-octyl-1,3-oxazol-3-ium?
2-methyl-3-octyl-1,3-oxazol-3-ium has a molecular weight of 196.31 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octyl-1,3-oxazol-3-ium is sourced from PubChem (CID 151190612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).