benzyl-dioctyl-propylazanium chloride

C26H48ClN — CID 88724211

IUPACbenzyl-dioctyl-propylazanium chloride
SMILESCCCCCCCC[N+](CCC)(CCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H48N.ClH/c1-4-7-9-11-13-18-23-27(22-6-3,24-19-14-12-10-8-5-2)25-26-20-16-15-17-21-26;/h15-17,20-21H,4-14,18-19,22-25H2,1-3H3;1H/q+1;/p-1
InChIKeyLCVVNUIIWIPMCA-UHFFFAOYSA-M
MW410.13 g/mol
LogP5.14
Rot. Bonds18

About benzyl-dioctyl-propylazanium chloride

benzyl-dioctyl-propylazanium chloride (PubChem CID 88724211) has the molecular formula C26H48ClN and a molecular weight of 410.13 g/mol. Its IUPAC name is benzyl-dioctyl-propylazanium chloride.

Molecular Properties

Compound Namebenzyl-dioctyl-propylazanium chloride
PubChem CID88724211
Molecular FormulaC26H48ClN
Molecular Weight410.13 g/mol
Exact Mass409.35
IUPAC Namebenzyl-dioctyl-propylazanium chloride
SMILESCCCCCCCC[N+](CCC)(CCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H48N.ClH/c1-4-7-9-11-13-18-23-27(22-6-3,24-19-14-12-10-8-5-2)25-26-20-16-15-17-21-26;/h15-17,20-21H,4-14,18-19,22-25H2,1-3H3;1H/q+1;/p-1
InChIKeyLCVVNUIIWIPMCA-UHFFFAOYSA-M
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.13
LogP ≤ 55.14
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 benzyl-dioctyl-propylazanium 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

benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl(tridodecyl)azanium perchlorate
CID 71370924

Frequently Asked Questions

What is the IUPAC name of benzyl-dioctyl-propylazanium chloride?
The IUPAC name of benzyl-dioctyl-propylazanium chloride (CID 88724211) is benzyl-dioctyl-propylazanium chloride.
What is the SMILES notation for benzyl-dioctyl-propylazanium chloride?
The canonical SMILES for benzyl-dioctyl-propylazanium chloride is CCCCCCCC[N+](CCC)(CCCCCCCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dioctyl-propylazanium chloride?
The InChIKey is LCVVNUIIWIPMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48N.ClH/c1-4-7-9-11-13-18-23-27(22-6-3,24-19-14-12-10-8-5-2)25-26-20-16-15-17-21-26;/h15-17,20-21H,4-14,18-19,22-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dioctyl-propylazanium chloride?
benzyl-dioctyl-propylazanium chloride has a molecular weight of 410.13 g/mol, XLogP of 5.14, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dioctyl-propylazanium chloride is sourced from PubChem (CID 88724211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).