1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium

C17H28NO2+ — CID 2245875

IUPAC1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
SMILESCc1cc(C)c(OCCOCC[NH+]2CCCC2)c(C)c1
InChIInChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3/p+1
InChIKeyWHKRSXBOKNUYHB-UHFFFAOYSA-O
MW278.42 g/mol
LogP1.69
Rot. Bonds7

About 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium

1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium (PubChem CID 2245875) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
PubChem CID2245875
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
SMILESCc1cc(C)c(OCCOCC[NH+]2CCCC2)c(C)c1
InChIInChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3/p+1
InChIKeyWHKRSXBOKNUYHB-UHFFFAOYSA-O
XLogP1.69
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
1-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2296483
1-[2-(2,4-dichloro-6-methylphenoxy)ethyl]piperidin-1-ium
CID 7460460
1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2269834
1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2057664
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
CID 7241063
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine
CID 16616243

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium (CID 2245875) is 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium is Cc1cc(C)c(OCCOCC[NH+]2CCCC2)c(C)c1.
What is the InChIKey of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
The InChIKey is WHKRSXBOKNUYHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-14-12-15(2)17(16(3)13-14)20-11-10-19-9-8-18-6-4-5-7-18/h12-13H,4-11H2,1-3H3/p+1.
What are the key properties of 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium?
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium has a molecular weight of 278.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 2245875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).