benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride

C28H44ClNO2 — CID 91873688

IUPACbenzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C28H44NO2.ClH/c1-5-6-7-8-9-11-14-26-17-18-28(25(2)23-26)31-22-21-30-20-19-29(3,4)24-27-15-12-10-13-16-27;/h10,12-13,15-18,23H,5-9,11,14,19-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyOMLGQDFBDGHEAB-UHFFFAOYSA-M
MW462.12 g/mol
LogP3.57
Rot. Bonds16

About benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride

benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride (PubChem CID 91873688) has the molecular formula C28H44ClNO2 and a molecular weight of 462.12 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride
PubChem CID91873688
Molecular FormulaC28H44ClNO2
Molecular Weight462.12 g/mol
Exact Mass461.31
IUPAC Namebenzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C28H44NO2.ClH/c1-5-6-7-8-9-11-14-26-17-18-28(25(2)23-26)31-22-21-30-20-19-29(3,4)24-27-15-12-10-13-16-27;/h10,12-13,15-18,23H,5-9,11,14,19-22,24H2,1-4H3;1H/q+1;/p-1
InChIKeyOMLGQDFBDGHEAB-UHFFFAOYSA-M
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-dodecoxyethyl)-dimethylazanium chloride
CID 11965151
benzyl-heptyl-dimethylazanium chloride
CID 23274918
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
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
(3,4-dihexadecoxyphenyl)methyl-[4-[(3,4-dihexadecoxyphenyl)methyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 101420836
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

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride (CID 91873688) is benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride is CCCCCCCCc1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)c(C)c1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride?
The InChIKey is OMLGQDFBDGHEAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44NO2.ClH/c1-5-6-7-8-9-11-14-26-17-18-28(25(2)23-26)31-22-21-30-20-19-29(3,4)24-27-15-12-10-13-16-27;/h10,12-13,15-18,23H,5-9,11,14,19-22,24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride?
benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride has a molecular weight of 462.12 g/mol, XLogP of 3.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[2-[2-(2-methyl-4-octylphenoxy)ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 91873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).