benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride

C32H64Cl2N2 — CID 176814227

IUPACbenzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
SMILESCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C17H30N.C15H34N.2ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;5-15H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyFDKJWYYMUYJEGO-UHFFFAOYSA-L
MW547.78 g/mol
LogP3.24
Rot. Bonds20

About benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride

benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride (PubChem CID 176814227) has the molecular formula C32H64Cl2N2 and a molecular weight of 547.78 g/mol. Its IUPAC name is benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride.

Molecular Properties

Compound Namebenzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
PubChem CID176814227
Molecular FormulaC32H64Cl2N2
Molecular Weight547.78 g/mol
Exact Mass546.44
IUPAC Namebenzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
SMILESCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C17H30N.C15H34N.2ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;5-15H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyFDKJWYYMUYJEGO-UHFFFAOYSA-L
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 53.24
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-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride 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-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride?
The IUPAC name of benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride (CID 176814227) is benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride.
What is the SMILES notation for benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride?
The canonical SMILES for benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride is CCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-].[Cl-].
What is the InChIKey of benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride?
The InChIKey is FDKJWYYMUYJEGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N.C15H34N.2ClH/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h9-11,13-14H,4-8,12,15-16H2,1-3H3;5-15H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride?
benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride has a molecular weight of 547.78 g/mol, XLogP of 3.24, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride is sourced from PubChem (CID 176814227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).