octadecyl(2-phenylethyl)azanium chloride

C26H48ClN — CID 21249615

IUPACoctadecyl(2-phenylethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCc1ccccc1.[Cl-]
InChIInChI=1S/C26H47N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-27-25-23-26-21-18-17-19-22-26;/h17-19,21-22,27H,2-16,20,23-25H2,1H3;1H
InChIKeyHNEDLBRWGNPLFQ-UHFFFAOYSA-N
MW410.13 g/mol
LogP4.06
Rot. Bonds20

About octadecyl(2-phenylethyl)azanium chloride

octadecyl(2-phenylethyl)azanium chloride (PubChem CID 21249615) has the molecular formula C26H48ClN and a molecular weight of 410.13 g/mol. Its IUPAC name is octadecyl(2-phenylethyl)azanium chloride.

Molecular Properties

Compound Nameoctadecyl(2-phenylethyl)azanium chloride
PubChem CID21249615
Molecular FormulaC26H48ClN
Molecular Weight410.13 g/mol
Exact Mass409.35
IUPAC Nameoctadecyl(2-phenylethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCc1ccccc1.[Cl-]
InChIInChI=1S/C26H47N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-27-25-23-26-21-18-17-19-22-26;/h17-19,21-22,27H,2-16,20,23-25H2,1H3;1H
InChIKeyHNEDLBRWGNPLFQ-UHFFFAOYSA-N
XLogP4.06
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze octadecyl(2-phenylethyl)azanium chloride 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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
2-[3,5-bis[2-(4-phenylbutylazaniumyl)ethyl]phenyl]ethyl-(4-phenylbutyl)azanium;trihydrochloride
CID 170908876
potassium;hydride;octadecylbenzene
CID 173344678
sodium;hydride;pentadecylbenzene
CID 173461904

Frequently Asked Questions

What is the IUPAC name of octadecyl(2-phenylethyl)azanium chloride?
The IUPAC name of octadecyl(2-phenylethyl)azanium chloride (CID 21249615) is octadecyl(2-phenylethyl)azanium chloride.
What is the SMILES notation for octadecyl(2-phenylethyl)azanium chloride?
The canonical SMILES for octadecyl(2-phenylethyl)azanium chloride is CCCCCCCCCCCCCCCCCC[NH2+]CCc1ccccc1.[Cl-].
What is the InChIKey of octadecyl(2-phenylethyl)azanium chloride?
The InChIKey is HNEDLBRWGNPLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-27-25-23-26-21-18-17-19-22-26;/h17-19,21-22,27H,2-16,20,23-25H2,1H3;1H.
What are the key properties of octadecyl(2-phenylethyl)azanium chloride?
octadecyl(2-phenylethyl)azanium chloride has a molecular weight of 410.13 g/mol, XLogP of 4.06, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl(2-phenylethyl)azanium chloride is sourced from PubChem (CID 21249615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).