benzyl-(2,4-diethyloctyl)-dimethylazanium chloride

C21H38ClN — CID 139299496

IUPACbenzyl-(2,4-diethyloctyl)-dimethylazanium chloride
SMILESCCCCC(CC)CC(CC)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-6-9-13-19(7-2)16-20(8-3)17-22(4,5)18-21-14-11-10-12-15-21;/h10-12,14-15,19-20H,6-9,13,16-18H2,1-5H3;1H/q+1;/p-1
InChIKeyGZMAFAJBXPINHQ-UHFFFAOYSA-M
MW340.00 g/mol
LogP2.90
Rot. Bonds11

About benzyl-(2,4-diethyloctyl)-dimethylazanium chloride

benzyl-(2,4-diethyloctyl)-dimethylazanium chloride (PubChem CID 139299496) has the molecular formula C21H38ClN and a molecular weight of 340.00 g/mol. Its IUPAC name is benzyl-(2,4-diethyloctyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(2,4-diethyloctyl)-dimethylazanium chloride
PubChem CID139299496
Molecular FormulaC21H38ClN
Molecular Weight340.00 g/mol
Exact Mass339.27
IUPAC Namebenzyl-(2,4-diethyloctyl)-dimethylazanium chloride
SMILESCCCCC(CC)CC(CC)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38N.ClH/c1-6-9-13-19(7-2)16-20(8-3)17-22(4,5)18-21-14-11-10-12-15-21;/h10-12,14-15,19-20H,6-9,13,16-18H2,1-5H3;1H/q+1;/p-1
InChIKeyGZMAFAJBXPINHQ-UHFFFAOYSA-M
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-bis(2-ethylhexyl)-methylazanium
CID 21149842
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
5-ethyl-1-phenylnonan-3-amine
CID 63417135
benzyl-heptyl-dimethylazanium chloride
CID 23274918
6-ethyl-1-phenyldecan-4-amine
CID 105102887
2-benzyl-4-ethyl-N-propan-2-yloctan-1-amine
CID 63496720
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
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615

Frequently Asked Questions

What is the IUPAC name of benzyl-(2,4-diethyloctyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(2,4-diethyloctyl)-dimethylazanium chloride (CID 139299496) is benzyl-(2,4-diethyloctyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(2,4-diethyloctyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(2,4-diethyloctyl)-dimethylazanium chloride is CCCCC(CC)CC(CC)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2,4-diethyloctyl)-dimethylazanium chloride?
The InChIKey is GZMAFAJBXPINHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.ClH/c1-6-9-13-19(7-2)16-20(8-3)17-22(4,5)18-21-14-11-10-12-15-21;/h10-12,14-15,19-20H,6-9,13,16-18H2,1-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2,4-diethyloctyl)-dimethylazanium chloride?
benzyl-(2,4-diethyloctyl)-dimethylazanium chloride has a molecular weight of 340.00 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2,4-diethyloctyl)-dimethylazanium chloride is sourced from PubChem (CID 139299496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).