dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium

C29H46NO2+ — CID 139950603

IUPACdodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H46NO2/c1-5-6-7-8-9-10-11-12-13-17-23-30(3,4)25(2)29(31)26-19-18-22-28(24-26)32-27-20-15-14-16-21-27/h14-16,18-22,24-25,29,31H,5-13,17,23H2,1-4H3/q+1
InChIKeyFMQWAPIFNKDBBA-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.90
Rot. Bonds16

About dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium

dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium (PubChem CID 139950603) has the molecular formula C29H46NO2+ and a molecular weight of 440.69 g/mol. Its IUPAC name is dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium
PubChem CID139950603
Molecular FormulaC29H46NO2+
Molecular Weight440.69 g/mol
Exact Mass440.35
IUPAC Namedodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H46NO2/c1-5-6-7-8-9-10-11-12-13-17-23-30(3,4)25(2)29(31)26-19-18-22-28(24-26)32-27-20-15-14-16-21-27/h14-16,18-22,24-25,29,31H,5-13,17,23H2,1-4H3/q+1
InChIKeyFMQWAPIFNKDBBA-UHFFFAOYSA-N
XLogP7.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-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

hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
1-(3-phenoxyphenyl)ethanol
CID 12882419
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dimethyl-octadecyl-(4-phenoxyphenyl)azanium
CID 118035898
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
CID 88828312

Frequently Asked Questions

What is the IUPAC name of dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium?
The IUPAC name of dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium (CID 139950603) is dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium.
What is the SMILES notation for dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium?
The canonical SMILES for dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)C(C)C(O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium?
The InChIKey is FMQWAPIFNKDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46NO2/c1-5-6-7-8-9-10-11-12-13-17-23-30(3,4)25(2)29(31)26-19-18-22-28(24-26)32-27-20-15-14-16-21-27/h14-16,18-22,24-25,29,31H,5-13,17,23H2,1-4H3/q+1.
What are the key properties of dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium?
dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium has a molecular weight of 440.69 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium is sourced from PubChem (CID 139950603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).