[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium

C16H33FN+ — CID 123867882

IUPAC[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium
SMILESC=C(C)CC(C[N+](C)(C)C)C(C)(F)CCCCC
InChIInChI=1S/C16H33FN/c1-8-9-10-11-16(4,17)15(12-14(2)3)13-18(5,6)7/h15H,2,8-13H2,1,3-7H3/q+1
InChIKeyRAUGDRRGJOLOBP-UHFFFAOYSA-N
MW258.44 g/mol
LogP4.58
Rot. Bonds9

About [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium

[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium (PubChem CID 123867882) has the molecular formula C16H33FN+ and a molecular weight of 258.44 g/mol. Its IUPAC name is [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium.

Molecular Properties

Compound Name[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium
PubChem CID123867882
Molecular FormulaC16H33FN+
Molecular Weight258.44 g/mol
Exact Mass258.26
IUPAC Name[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium
SMILESC=C(C)CC(C[N+](C)(C)C)C(C)(F)CCCCC
InChIInChI=1S/C16H33FN/c1-8-9-10-11-16(4,17)15(12-14(2)3)13-18(5,6)7/h15H,2,8-13H2,1,3-7H3/q+1
InChIKeyRAUGDRRGJOLOBP-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium?
The IUPAC name of [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium (CID 123867882) is [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium.
What is the SMILES notation for [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium?
The canonical SMILES for [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium is C=C(C)CC(C[N+](C)(C)C)C(C)(F)CCCCC.
What is the InChIKey of [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium?
The InChIKey is RAUGDRRGJOLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33FN/c1-8-9-10-11-16(4,17)15(12-14(2)3)13-18(5,6)7/h15H,2,8-13H2,1,3-7H3/q+1.
What are the key properties of [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium?
[3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium has a molecular weight of 258.44 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-methyl-2-(2-methylprop-2-enyl)octyl]-trimethylazanium is sourced from PubChem (CID 123867882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).