benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride

C27H42ClNO2 — CID 141051108

IUPACbenzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
SMILESCC(C)CCCCCC[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-25(2)14-8-4-5-13-19-28(3,24-26-15-9-6-10-16-26)20-21-29-22-23-30-27-17-11-7-12-18-27;/h6-7,9-12,15-18,25H,4-5,8,13-14,19-24H2,1-3H3;1H/q+1;/p-1
InChIKeyLUSBRARYRKIZKL-UHFFFAOYSA-M
MW448.09 g/mol
LogP3.34
Rot. Bonds16

About benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride

benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride (PubChem CID 141051108) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
PubChem CID141051108
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Namebenzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride
SMILESCC(C)CCCCCC[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H42NO2.ClH/c1-25(2)14-8-4-5-13-19-28(3,24-26-15-9-6-10-16-26)20-21-29-22-23-30-27-17-11-7-12-18-27;/h6-7,9-12,15-18,25H,4-5,8,13-14,19-24H2,1-3H3;1H/q+1;/p-1
InChIKeyLUSBRARYRKIZKL-UHFFFAOYSA-M
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 53.34
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-methyl-[2-(2-phenoxyethoxy)ethyl]-(2,2,4,4-tetramethylpentyl)azanium
CID 154393263
benzyl-dimethyl-[2-[2-[4-(2,2,4-trimethylpentyl)phenoxy]ethoxy]ethyl]azanium chloride
CID 87246655
benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium
CID 177328443
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
CID 159403449
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium
CID 57127528
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
dibenzyl-methyl-(2-phenylmethoxyethyl)azanium
CID 3094084
benzyl-[[4-(4-bromobutoxy)phenyl]methyl]-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium bromide
CID 177328378
benzyl-dimethyl-[3-(16-methylheptadecylamino)propyl]azanium chloride
CID 141345422

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride?
The IUPAC name of benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride (CID 141051108) is benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride.
What is the SMILES notation for benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride?
The canonical SMILES for benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride is CC(C)CCCCCC[N+](C)(CCOCCOc1ccccc1)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride?
The InChIKey is LUSBRARYRKIZKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42NO2.ClH/c1-25(2)14-8-4-5-13-19-28(3,24-26-15-9-6-10-16-26)20-21-29-22-23-30-27-17-11-7-12-18-27;/h6-7,9-12,15-18,25H,4-5,8,13-14,19-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride?
benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride has a molecular weight of 448.09 g/mol, XLogP of 3.34, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(7-methyloctyl)-[2-(2-phenoxyethoxy)ethyl]azanium chloride is sourced from PubChem (CID 141051108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).