1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium

C17H28NO+ — CID 2248144

IUPAC1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
SMILESCCc1ccc(OCCCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C17H27NO/c1-2-16-8-10-17(11-9-16)19-15-7-3-4-12-18-13-5-6-14-18/h8-11H,2-7,12-15H2,1H3/p+1
InChIKeyDXXCRGLIUXCRTR-UHFFFAOYSA-O
MW262.42 g/mol
LogP2.48
Rot. Bonds8

About 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium

1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium (PubChem CID 2248144) has the molecular formula C17H28NO+ and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
PubChem CID2248144
Molecular FormulaC17H28NO+
Molecular Weight262.42 g/mol
Exact Mass262.22
IUPAC Name1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
SMILESCCc1ccc(OCCCCC[NH+]2CCCC2)cc1
InChIInChI=1S/C17H27NO/c1-2-16-8-10-17(11-9-16)19-15-7-3-4-12-18-13-5-6-14-18/h8-11H,2-7,12-15H2,1H3/p+1
InChIKeyDXXCRGLIUXCRTR-UHFFFAOYSA-O
XLogP2.48
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
CID 7479408
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
(4-ethylphenyl)-[4-[6-[4-[(4-ethylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048956
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
CID 6998989
1-ethyl-4-oct-7-enoxybenzene
CID 158431404
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-ethyl-4-(4-methylsulfanylbutoxy)benzene
CID 23568587
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium?
The IUPAC name of 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium (CID 2248144) is 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium is CCc1ccc(OCCCCC[NH+]2CCCC2)cc1.
What is the InChIKey of 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium?
The InChIKey is DXXCRGLIUXCRTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO/c1-2-16-8-10-17(11-9-16)19-15-7-3-4-12-18-13-5-6-14-18/h8-11H,2-7,12-15H2,1H3/p+1.
What are the key properties of 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium?
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium has a molecular weight of 262.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium is sourced from PubChem (CID 2248144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).