1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium

C18H23ClNO2+ — CID 7241063

IUPAC1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
SMILESClc1ccc(OCCOCC[NH+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H22ClNO2/c19-17-7-8-18(16-6-2-1-5-15(16)17)22-14-13-21-12-11-20-9-3-4-10-20/h1-2,5-8H,3-4,9-14H2/p+1
InChIKeyAQFUMQRRJIYPBX-UHFFFAOYSA-O
MW320.84 g/mol
LogP2.57
Rot. Bonds7

About 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium

1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium (PubChem CID 7241063) has the molecular formula C18H23ClNO2+ and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
PubChem CID7241063
Molecular FormulaC18H23ClNO2+
Molecular Weight320.84 g/mol
Exact Mass320.14
IUPAC Name1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
SMILESClc1ccc(OCCOCC[NH+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H22ClNO2/c19-17-7-8-18(16-6-2-1-5-15(16)17)22-14-13-21-12-11-20-9-3-4-10-20/h1-2,5-8H,3-4,9-14H2/p+1
InChIKeyAQFUMQRRJIYPBX-UHFFFAOYSA-O
XLogP2.57
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.57
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-chloro-4-(2-ethoxyethoxy)naphthalene
CID 112769647
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]-4-methylpiperazine
CID 30088160
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
(2R,6S)-4-[2-(4-chloronaphthalen-1-yl)oxyethyl]-2,6-dimethylmorpholin-4-ium
CID 7242955
1-chloro-4-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]naphthalene
CID 2898841
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
N-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]butan-2-amine
CID 2935926
[2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]phenyl]methanol
CID 7380493
(2R,6S)-4-[3-(4-chloronaphthalen-1-yl)oxypropyl]-2,6-dimethylmorpholin-4-ium
CID 2183058
3-(4-chloronaphthalen-1-yl)oxypropanal
CID 63040435
1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
CID 2262285

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium (CID 7241063) is 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium is Clc1ccc(OCCOCC[NH+]2CCCC2)c2ccccc12.
What is the InChIKey of 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium?
The InChIKey is AQFUMQRRJIYPBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClNO2/c19-17-7-8-18(16-6-2-1-5-15(16)17)22-14-13-21-12-11-20-9-3-4-10-20/h1-2,5-8H,3-4,9-14H2/p+1.
What are the key properties of 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium?
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium has a molecular weight of 320.84 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 7241063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).