[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium

C27H40F2NO+ — CID 23502687

IUPAC[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium
SMILESCCC(CC)C[N+](C)(C)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C27H40F2NO/c1-7-22(8-2)18-30(5,6)19-26(27-20(3)12-9-13-21(27)4)31-17-11-14-23-24(28)15-10-16-25(23)29/h9-10,12-13,15-16,22,26H,7-8,11,14,17-19H2,1-6H3/q+1
InChIKeyILAVJULKQJGCSL-UHFFFAOYSA-N
MW432.62 g/mol
LogP6.78
Rot. Bonds12

About [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium

[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium (PubChem CID 23502687) has the molecular formula C27H40F2NO+ and a molecular weight of 432.62 g/mol. Its IUPAC name is [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium.

Molecular Properties

Compound Name[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium
PubChem CID23502687
Molecular FormulaC27H40F2NO+
Molecular Weight432.62 g/mol
Exact Mass432.31
IUPAC Name[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium
SMILESCCC(CC)C[N+](C)(C)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C27H40F2NO/c1-7-22(8-2)18-30(5,6)19-26(27-20(3)12-9-13-21(27)4)31-17-11-14-23-24(28)15-10-16-25(23)29/h9-10,12-13,15-16,22,26H,7-8,11,14,17-19H2,1-6H3/q+1
InChIKeyILAVJULKQJGCSL-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 56.78
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium?
The IUPAC name of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium (CID 23502687) is [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium.
What is the SMILES notation for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium?
The canonical SMILES for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium is CCC(CC)C[N+](C)(C)CC(OCCCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium?
The InChIKey is ILAVJULKQJGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2NO/c1-7-22(8-2)18-30(5,6)19-26(27-20(3)12-9-13-21(27)4)31-17-11-14-23-24(28)15-10-16-25(23)29/h9-10,12-13,15-16,22,26H,7-8,11,14,17-19H2,1-6H3/q+1.
What are the key properties of [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium?
[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium has a molecular weight of 432.62 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-(2-ethylbutyl)-dimethylazanium is sourced from PubChem (CID 23502687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).