benzyl-(2-dodecoxyethyl)-dimethylazanium chloride

C23H42ClNO — CID 11965151

IUPACbenzyl-(2-dodecoxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23;/h13-15,17-18H,4-12,16,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyQNUVWKPHHOWGAW-UHFFFAOYSA-M
MW384.05 g/mol
LogP3.20
Rot. Bonds16

About benzyl-(2-dodecoxyethyl)-dimethylazanium chloride

benzyl-(2-dodecoxyethyl)-dimethylazanium chloride (PubChem CID 11965151) has the molecular formula C23H42ClNO and a molecular weight of 384.05 g/mol. Its IUPAC name is benzyl-(2-dodecoxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(2-dodecoxyethyl)-dimethylazanium chloride
PubChem CID11965151
Molecular FormulaC23H42ClNO
Molecular Weight384.05 g/mol
Exact Mass383.30
IUPAC Namebenzyl-(2-dodecoxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23;/h13-15,17-18H,4-12,16,19-22H2,1-3H3;1H/q+1;/p-1
InChIKeyQNUVWKPHHOWGAW-UHFFFAOYSA-M
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.05
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-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
benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
CID 176814227
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-dodecoxyethyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(2-dodecoxyethyl)-dimethylazanium chloride (CID 11965151) is benzyl-(2-dodecoxyethyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(2-dodecoxyethyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(2-dodecoxyethyl)-dimethylazanium chloride is CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2-dodecoxyethyl)-dimethylazanium chloride?
The InChIKey is QNUVWKPHHOWGAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23;/h13-15,17-18H,4-12,16,19-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-dodecoxyethyl)-dimethylazanium chloride?
benzyl-(2-dodecoxyethyl)-dimethylazanium chloride has a molecular weight of 384.05 g/mol, XLogP of 3.20, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-dodecoxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 11965151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).