benzyl-di(nonyl)azanium chloride

C25H46ClN — CID 139949788

IUPACbenzyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[NH+](CCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H45N.ClH/c1-3-5-7-9-11-13-18-22-26(24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-2;/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3;1H
InChIKeyBVWUEALDSBTAPX-UHFFFAOYSA-N
MW396.10 g/mol
LogP3.58
Rot. Bonds18

About benzyl-di(nonyl)azanium chloride

benzyl-di(nonyl)azanium chloride (PubChem CID 139949788) has the molecular formula C25H46ClN and a molecular weight of 396.10 g/mol. Its IUPAC name is benzyl-di(nonyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-di(nonyl)azanium chloride
PubChem CID139949788
Molecular FormulaC25H46ClN
Molecular Weight396.10 g/mol
Exact Mass395.33
IUPAC Namebenzyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[NH+](CCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H45N.ClH/c1-3-5-7-9-11-13-18-22-26(24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-2;/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3;1H
InChIKeyBVWUEALDSBTAPX-UHFFFAOYSA-N
XLogP3.58
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.10
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzyl-di(nonyl)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

benzyl-(2,2-dihydroxyethyl)-octadecylazanium hydroxide
CID 141193761
benzyl-dodecyl-methylazanium hydroxide
CID 87456417
diethyl(16-phenylhexadecyl)azanium chloride
CID 70621692
diethyl(18-phenyloctadecyl)azanium chloride
CID 70621392
hexakis(decane);ethylbenzene
CID 173398562
benzyl-heptatriacontan-19-yl-methylazanium chloride
CID 139462736
tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
CID 139052518
N-(2-phenylethyl)heptadecan-1-amine oxide
CID 122612686
N-(2-phenylethyl)undecan-1-amine oxide
CID 122613317
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of benzyl-di(nonyl)azanium chloride?
The IUPAC name of benzyl-di(nonyl)azanium chloride (CID 139949788) is benzyl-di(nonyl)azanium chloride.
What is the SMILES notation for benzyl-di(nonyl)azanium chloride?
The canonical SMILES for benzyl-di(nonyl)azanium chloride is CCCCCCCCC[NH+](CCCCCCCCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-di(nonyl)azanium chloride?
The InChIKey is BVWUEALDSBTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N.ClH/c1-3-5-7-9-11-13-18-22-26(24-25-20-16-15-17-21-25)23-19-14-12-10-8-6-4-2;/h15-17,20-21H,3-14,18-19,22-24H2,1-2H3;1H.
What are the key properties of benzyl-di(nonyl)azanium chloride?
benzyl-di(nonyl)azanium chloride has a molecular weight of 396.10 g/mol, XLogP of 3.58, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-di(nonyl)azanium chloride is sourced from PubChem (CID 139949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).