benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium

C26H40NO2+ — CID 91670409

IUPACbenzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(OCC(O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H40NO2/c1-25(2,3)21-14-15-24(23(16-21)26(4,5)6)29-19-22(28)18-27(7,8)17-20-12-10-9-11-13-20/h9-16,22,28H,17-19H2,1-8H3/q+1
InChIKeyBLRWYJVQOCQVTJ-UHFFFAOYSA-N
MW398.61 g/mol
LogP5.30
Rot. Bonds7

About benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium

benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium (PubChem CID 91670409) has the molecular formula C26H40NO2+ and a molecular weight of 398.61 g/mol. Its IUPAC name is benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
PubChem CID91670409
Molecular FormulaC26H40NO2+
Molecular Weight398.61 g/mol
Exact Mass398.31
IUPAC Namebenzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
SMILESCC(C)(C)c1ccc(OCC(O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H40NO2/c1-25(2,3)21-14-15-24(23(16-21)26(4,5)6)29-19-22(28)18-27(7,8)17-20-12-10-9-11-13-20/h9-16,22,28H,17-19H2,1-8H3/q+1
InChIKeyBLRWYJVQOCQVTJ-UHFFFAOYSA-N
XLogP5.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-dimethyl-[(4-methylphenyl)methyl]azanium
CID 91670395
[(2S)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]-2-hydroxypropyl]-[(4-fluorophenyl)methyl]-dimethylazanium
CID 100798450
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
[(2R)-3-(2-tert-butyl-4-methylphenoxy)-2-hydroxypropyl]-dimethyl-[(4-nitrophenyl)methyl]azanium
CID 100798652
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
1-(2,4-ditert-butylphenoxy)-N-methylbutan-2-amine
CID 63473970
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 4149614

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium?
The IUPAC name of benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium (CID 91670409) is benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium is CC(C)(C)c1ccc(OCC(O)C[N+](C)(C)Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium?
The InChIKey is BLRWYJVQOCQVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40NO2/c1-25(2,3)21-14-15-24(23(16-21)26(4,5)6)29-19-22(28)18-27(7,8)17-20-12-10-9-11-13-20/h9-16,22,28H,17-19H2,1-8H3/q+1.
What are the key properties of benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium?
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium has a molecular weight of 398.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium is sourced from PubChem (CID 91670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).