3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium

C27H32NO4+ — CID 89415462

IUPAC3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium
SMILESO=C(c1ccccc1)c1ccc(OCCC[N+](CCO)(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C27H32NO4/c29-19-17-28(18-20-30,22-23-8-3-1-4-9-23)16-7-21-32-26-14-12-25(13-15-26)27(31)24-10-5-2-6-11-24/h1-6,8-15,29-30H,7,16-22H2/q+1
InChIKeyAWIHEVKPQRFGOG-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.69
Rot. Bonds13

About 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium

3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium (PubChem CID 89415462) has the molecular formula C27H32NO4+ and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium
PubChem CID89415462
Molecular FormulaC27H32NO4+
Molecular Weight434.56 g/mol
Exact Mass434.23
IUPAC Name3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium
SMILESO=C(c1ccccc1)c1ccc(OCCC[N+](CCO)(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C27H32NO4/c29-19-17-28(18-20-30,22-23-8-3-1-4-9-23)16-7-21-32-26-14-12-25(13-15-26)27(31)24-10-5-2-6-11-24/h1-6,8-15,29-30H,7,16-22H2/q+1
InChIKeyAWIHEVKPQRFGOG-UHFFFAOYSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
tribenzyl(2-hydroxyethyl)azanium
CID 102387440
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride
CID 175110729
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
(3-benzoylphenyl)methyl-tributylazanium
CID 100934899
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium?
The IUPAC name of 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium (CID 89415462) is 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium is O=C(c1ccccc1)c1ccc(OCCC[N+](CCO)(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium?
The InChIKey is AWIHEVKPQRFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO4/c29-19-17-28(18-20-30,22-23-8-3-1-4-9-23)16-7-21-32-26-14-12-25(13-15-26)27(31)24-10-5-2-6-11-24/h1-6,8-15,29-30H,7,16-22H2/q+1.
What are the key properties of 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium?
3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium has a molecular weight of 434.56 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)propyl-benzyl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 89415462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).