2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium

C18H39ClNO2+ — CID 5176685

IUPAC2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCOCCOCCCl
InChIInChI=1S/C18H39ClNO2/c1-4-5-6-7-8-9-10-11-13-20(2,3)14-16-22-18-17-21-15-12-19/h4-18H2,1-3H3/q+1
InChIKeyRJDWAMQPVSHHCD-UHFFFAOYSA-N
MW336.97 g/mol
LogP4.48
Rot. Bonds17

About 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium

2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium (PubChem CID 5176685) has the molecular formula C18H39ClNO2+ and a molecular weight of 336.97 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium
PubChem CID5176685
Molecular FormulaC18H39ClNO2+
Molecular Weight336.97 g/mol
Exact Mass336.27
IUPAC Name2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCOCCOCCCl
InChIInChI=1S/C18H39ClNO2/c1-4-5-6-7-8-9-10-11-13-20(2,3)14-16-22-18-17-21-15-12-19/h4-18H2,1-3H3/q+1
InChIKeyRJDWAMQPVSHHCD-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.97
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium chloride
CID 18527385
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium
CID 138394683
2-(2-hydroxyethoxy)ethyl-dimethyl-octadecylazanium
CID 5193628
4-chlorobutyl-heptyl-dimethylazanium
CID 54088244
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
4-chlorobutyl-dimethyl-octylazanium bromide
CID 139953397
3-chloropropyl-dimethyl-octylazanium iodide
CID 139953735
1-(2-chloroethoxy)octane
CID 20788542
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium?
The IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium (CID 5176685) is 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium.
What is the SMILES notation for 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium?
The canonical SMILES for 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCOCCOCCCl.
What is the InChIKey of 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium?
The InChIKey is RJDWAMQPVSHHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39ClNO2/c1-4-5-6-7-8-9-10-11-13-20(2,3)14-16-22-18-17-21-15-12-19/h4-18H2,1-3H3/q+1.
What are the key properties of 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium?
2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium has a molecular weight of 336.97 g/mol, XLogP of 4.48, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium is sourced from PubChem (CID 5176685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).