benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium

C24H28NO2+ — CID 91670455

IUPACbenzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H28NO2/c1-25(2,17-20-9-5-3-6-10-20)18-23(26)19-27-24-15-13-22(14-16-24)21-11-7-4-8-12-21/h3-16,23,26H,17-19H2,1-2H3/q+1
InChIKeySPYPNLYLEOLZKJ-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.37
Rot. Bonds8

About benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium

benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium (PubChem CID 91670455) has the molecular formula C24H28NO2+ and a molecular weight of 362.49 g/mol. Its IUPAC name is benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
PubChem CID91670455
Molecular FormulaC24H28NO2+
Molecular Weight362.49 g/mol
Exact Mass362.21
IUPAC Namebenzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H28NO2/c1-25(2,17-20-9-5-3-6-10-20)18-23(26)19-27-24-15-13-22(14-16-24)21-11-7-4-8-12-21/h3-16,23,26H,17-19H2,1-2H3/q+1
InChIKeySPYPNLYLEOLZKJ-UHFFFAOYSA-N
XLogP4.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
benzyl-[3-(2,4-ditert-butylphenoxy)-2-hydroxypropyl]-dimethylazanium
CID 91670409
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 4779843

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium?
The IUPAC name of benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium (CID 91670455) is benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium.
What is the SMILES notation for benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium?
The canonical SMILES for benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium is C[N+](C)(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium?
The InChIKey is SPYPNLYLEOLZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO2/c1-25(2,17-20-9-5-3-6-10-20)18-23(26)19-27-24-15-13-22(14-16-24)21-11-7-4-8-12-21/h3-16,23,26H,17-19H2,1-2H3/q+1.
What are the key properties of benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium?
benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium has a molecular weight of 362.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium is sourced from PubChem (CID 91670455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).