benzyl-dodecyl-ethyl-methylazanium chloride

C22H40ClN — CID 22311759

IUPACbenzyl-dodecyl-ethyl-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-6-7-8-9-10-11-12-13-17-20-23(3,5-2)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyFNUSUCNLEVXLFF-UHFFFAOYSA-M
MW354.02 g/mol
LogP3.58
Rot. Bonds14

About benzyl-dodecyl-ethyl-methylazanium chloride

benzyl-dodecyl-ethyl-methylazanium chloride (PubChem CID 22311759) has the molecular formula C22H40ClN and a molecular weight of 354.02 g/mol. Its IUPAC name is benzyl-dodecyl-ethyl-methylazanium chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-ethyl-methylazanium chloride
PubChem CID22311759
Molecular FormulaC22H40ClN
Molecular Weight354.02 g/mol
Exact Mass353.28
IUPAC Namebenzyl-dodecyl-ethyl-methylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(CC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H40N.ClH/c1-4-6-7-8-9-10-11-12-13-17-20-23(3,5-2)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyFNUSUCNLEVXLFF-UHFFFAOYSA-M
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.02
LogP ≤ 53.58
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'}

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Related Compounds

benzyl-methyl-octadecyl-propylazanium
CID 158066807
dodecyl-[[4-[4-[(dodecyl-ethyl-methylazaniumyl)methyl]phenyl]phenyl]methyl]-ethyl-methylazanium dichloride
CID 139996107
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
dibenzyl-ethyl-methylazanium
CID 87490135

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-ethyl-methylazanium chloride?
The IUPAC name of benzyl-dodecyl-ethyl-methylazanium chloride (CID 22311759) is benzyl-dodecyl-ethyl-methylazanium chloride.
What is the SMILES notation for benzyl-dodecyl-ethyl-methylazanium chloride?
The canonical SMILES for benzyl-dodecyl-ethyl-methylazanium chloride is CCCCCCCCCCCC[N+](C)(CC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-ethyl-methylazanium chloride?
The InChIKey is FNUSUCNLEVXLFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40N.ClH/c1-4-6-7-8-9-10-11-12-13-17-20-23(3,5-2)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-ethyl-methylazanium chloride?
benzyl-dodecyl-ethyl-methylazanium chloride has a molecular weight of 354.02 g/mol, XLogP of 3.58, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-ethyl-methylazanium chloride is sourced from PubChem (CID 22311759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).