1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium

C16H26NO2+ — CID 2232738

IUPAC1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
SMILESCOc1cccc(OCCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C16H25NO2/c1-18-15-8-7-9-16(14-15)19-13-6-2-3-10-17-11-4-5-12-17/h7-9,14H,2-6,10-13H2,1H3/p+1
InChIKeyYYHYMQMOCGBZDJ-UHFFFAOYSA-O
MW264.39 g/mol
LogP1.92
Rot. Bonds8

About 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium

1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium (PubChem CID 2232738) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
PubChem CID2232738
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
SMILESCOc1cccc(OCCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C16H25NO2/c1-18-15-8-7-9-16(14-15)19-13-6-2-3-10-17-11-4-5-12-17/h7-9,14H,2-6,10-13H2,1H3/p+1
InChIKeyYYHYMQMOCGBZDJ-UHFFFAOYSA-O
XLogP1.92
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.92
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-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
CID 2200518
1-[4-(3-methoxyphenoxy)butoxy]-3,5-dimethylbenzene
CID 2251913

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium?
The IUPAC name of 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium (CID 2232738) is 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium is COc1cccc(OCCCCC[NH+]2CCCC2)c1.
What is the InChIKey of 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium?
The InChIKey is YYHYMQMOCGBZDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO2/c1-18-15-8-7-9-16(14-15)19-13-6-2-3-10-17-11-4-5-12-17/h7-9,14H,2-6,10-13H2,1H3/p+1.
What are the key properties of 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium?
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium has a molecular weight of 264.39 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium is sourced from PubChem (CID 2232738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).