dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium

C26H49N2+ — CID 177402610

IUPACdimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccncc1
InChIInChI=1S/C26H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28(2,3)25-26-20-22-27-23-21-26/h20-23H,4-19,24-25H2,1-3H3/q+1
InChIKeyITZFONZSHRUCPU-UHFFFAOYSA-N
MW389.69 g/mol
LogP7.92
Rot. Bonds19

About dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium

dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium (PubChem CID 177402610) has the molecular formula C26H49N2+ and a molecular weight of 389.69 g/mol. Its IUPAC name is dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
PubChem CID177402610
Molecular FormulaC26H49N2+
Molecular Weight389.69 g/mol
Exact Mass389.39
IUPAC Namedimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccncc1
InChIInChI=1S/C26H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28(2,3)25-26-20-22-27-23-21-26/h20-23H,4-19,24-25H2,1-3H3/q+1
InChIKeyITZFONZSHRUCPU-UHFFFAOYSA-N
XLogP7.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.69
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium 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

dimethyl-(pyridin-4-ylmethyl)-tetradecylazanium
CID 177386872
benzyl-heptyl-dimethylazanium chloride
CID 23274918
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium?
The IUPAC name of dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium (CID 177402610) is dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium.
What is the SMILES notation for dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium?
The canonical SMILES for dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccncc1.
What is the InChIKey of dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium?
The InChIKey is ITZFONZSHRUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28(2,3)25-26-20-22-27-23-21-26/h20-23H,4-19,24-25H2,1-3H3/q+1.
What are the key properties of dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium?
dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium has a molecular weight of 389.69 g/mol, XLogP of 7.92, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium is sourced from PubChem (CID 177402610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).