diethyl-heptadecyl-phenylazanium

C27H50N+ — CID 163210934

IUPACdiethyl-heptadecyl-phenylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1
InChIInChI=1S/C27H50N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(5-2,6-3)27-24-21-20-22-25-27/h20-22,24-25H,4-19,23,26H2,1-3H3/q+1
InChIKeyHMKUJLOZNRTFPI-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.91
Rot. Bonds19

About diethyl-heptadecyl-phenylazanium

diethyl-heptadecyl-phenylazanium (PubChem CID 163210934) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is diethyl-heptadecyl-phenylazanium.

Molecular Properties

Compound Namediethyl-heptadecyl-phenylazanium
PubChem CID163210934
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Namediethyl-heptadecyl-phenylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1
InChIInChI=1S/C27H50N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(5-2,6-3)27-24-21-20-22-25-27/h20-22,24-25H,4-19,23,26H2,1-3H3/q+1
InChIKeyHMKUJLOZNRTFPI-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze diethyl-heptadecyl-phenylazanium 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

diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-icosyl-phenylazanium bromide
CID 163210919
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
octadecyl(triphenyl)azanium bromide
CID 69305421
dioctyl(diphenyl)azanium bromide
CID 69327421
ethyl-octadecyl-diphenylazanium
CID 54523156
triphenyl(undecyl)azanium
CID 69395784
dihexyl(diphenyl)azanium
CID 18362526
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
diethyl-icosyl-(4-methylphenyl)azanium chloride
CID 20509239

Frequently Asked Questions

What is the IUPAC name of diethyl-heptadecyl-phenylazanium?
The IUPAC name of diethyl-heptadecyl-phenylazanium (CID 163210934) is diethyl-heptadecyl-phenylazanium.
What is the SMILES notation for diethyl-heptadecyl-phenylazanium?
The canonical SMILES for diethyl-heptadecyl-phenylazanium is CCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.
What is the InChIKey of diethyl-heptadecyl-phenylazanium?
The InChIKey is HMKUJLOZNRTFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(5-2,6-3)27-24-21-20-22-25-27/h20-22,24-25H,4-19,23,26H2,1-3H3/q+1.
What are the key properties of diethyl-heptadecyl-phenylazanium?
diethyl-heptadecyl-phenylazanium has a molecular weight of 388.70 g/mol, XLogP of 8.91, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptadecyl-phenylazanium is sourced from PubChem (CID 163210934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).