dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium

C23H40NO2+ — CID 101471102

IUPACdodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccc(C=O)cc1
InChIInChI=1S/C23H40NO2/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-26-23-16-14-22(21-25)15-17-23/h14-17,21H,4-13,18-20H2,1-3H3/q+1
InChIKeyIOFZSQXUKNMQIO-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.88
Rot. Bonds16

About dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium

dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium (PubChem CID 101471102) has the molecular formula C23H40NO2+ and a molecular weight of 362.58 g/mol. Its IUPAC name is dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
PubChem CID101471102
Molecular FormulaC23H40NO2+
Molecular Weight362.58 g/mol
Exact Mass362.31
IUPAC Namedodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccc(C=O)cc1
InChIInChI=1S/C23H40NO2/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-26-23-16-14-22(21-25)15-17-23/h14-17,21H,4-13,18-20H2,1-3H3/q+1
InChIKeyIOFZSQXUKNMQIO-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dodecyl-[2-(4-formylphenoxy)ethyl]-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

4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
3-[3-(4-formylphenoxy)propyl-dimethylazaniumyl]propanoate
CID 177448709
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
(4-formylphenyl) 4-octoxybenzoate
CID 4089388

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium (CID 101471102) is dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCOc1ccc(C=O)cc1.
What is the InChIKey of dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium?
The InChIKey is IOFZSQXUKNMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO2/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-26-23-16-14-22(21-25)15-17-23/h14-17,21H,4-13,18-20H2,1-3H3/q+1.
What are the key properties of dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium?
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium has a molecular weight of 362.58 g/mol, XLogP of 5.88, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium is sourced from PubChem (CID 101471102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).