[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium

C28H43FNO3+ — CID 100798450

IUPAC[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H43FNO3/c1-27(2,3)22-11-14-26(25(17-22)28(4,5)6)33-16-15-32-20-24(31)19-30(7,8)18-21-9-12-23(29)13-10-21/h9-14,17,24,31H,15-16,18-20H2,1-8H3/q+1/t24-/m0/s1
InChIKeyNHNUGWJDVFCBSD-DEOSSOPVSA-N
MW460.65 g/mol
LogP5.45
Rot. Bonds10

About [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium

[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium (PubChem CID 100798450) has the molecular formula C28H43FNO3+ and a molecular weight of 460.65 g/mol. Its IUPAC name is [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
PubChem CID100798450
Molecular FormulaC28H43FNO3+
Molecular Weight460.65 g/mol
Exact Mass460.32
IUPAC Name[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H43FNO3/c1-27(2,3)22-11-14-26(25(17-22)28(4,5)6)33-16-15-32-20-24(31)19-30(7,8)18-21-9-12-23(29)13-10-21/h9-14,17,24,31H,15-16,18-20H2,1-8H3/q+1/t24-/m0/s1
InChIKeyNHNUGWJDVFCBSD-DEOSSOPVSA-N
XLogP5.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
CID 91670395
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
CID 100798652
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
[4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide
CID 177328630
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium?
The IUPAC name of [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium (CID 100798450) is [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium?
The canonical SMILES for [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium is CC(C)(C)c1ccc(OCCOC[C@@H](O)C[N+](C)(C)Cc2ccc(F)cc2)c(C(C)(C)C)c1.
What is the InChIKey of [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium?
The InChIKey is NHNUGWJDVFCBSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H43FNO3/c1-27(2,3)22-11-14-26(25(17-22)28(4,5)6)33-16-15-32-20-24(31)19-30(7,8)18-21-9-12-23(29)13-10-21/h9-14,17,24,31H,15-16,18-20H2,1-8H3/q+1/t24-/m0/s1.
What are the key properties of [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium?
[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium has a molecular weight of 460.65 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 100798450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).