1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium

C17H22NO+ — CID 2237951

IUPAC1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
SMILESc1ccc2c(OCCC[NH+]3CCCC3)cccc2c1
InChIInChI=1S/C17H21NO/c1-2-9-16-15(7-1)8-5-10-17(16)19-14-6-13-18-11-3-4-12-18/h1-2,5,7-10H,3-4,6,11-14H2/p+1
InChIKeyHETLCZSMHXTKJR-UHFFFAOYSA-O
MW256.37 g/mol
LogP2.29
Rot. Bonds5

About 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium

1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium (PubChem CID 2237951) has the molecular formula C17H22NO+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
PubChem CID2237951
Molecular FormulaC17H22NO+
Molecular Weight256.37 g/mol
Exact Mass256.17
IUPAC Name1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
SMILESc1ccc2c(OCCC[NH+]3CCCC3)cccc2c1
InChIInChI=1S/C17H21NO/c1-2-9-16-15(7-1)8-5-10-17(16)19-14-6-13-18-11-3-4-12-18/h1-2,5,7-10H,3-4,6,11-14H2/p+1
InChIKeyHETLCZSMHXTKJR-UHFFFAOYSA-O
XLogP2.29
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.29
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-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
4-(2-naphthalen-1-yloxyethyl)morpholin-4-ium
CID 7074084
1-(3-chloropropoxy)naphthalene
CID 12685615
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-butoxynaphthalene
CID 13262700
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
CID 7241063
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium?
The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium (CID 2237951) is 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium?
The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium is c1ccc2c(OCCC[NH+]3CCCC3)cccc2c1.
What is the InChIKey of 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium?
The InChIKey is HETLCZSMHXTKJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO/c1-2-9-16-15(7-1)8-5-10-17(16)19-14-6-13-18-11-3-4-12-18/h1-2,5,7-10H,3-4,6,11-14H2/p+1.
What are the key properties of 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium?
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium has a molecular weight of 256.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium is sourced from PubChem (CID 2237951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).