(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

C16H24Cl2NO2+ — CID 2184510

IUPAC(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2NO2/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-14-4-5-15(17)16(18)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyXSKHKJBWMOZMEE-ZDUSSCGKSA-O
MW333.28 g/mol
LogP2.70
Rot. Bonds7

About (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (PubChem CID 2184510) has the molecular formula C16H24Cl2NO2+ and a molecular weight of 333.28 g/mol. Its IUPAC name is (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
PubChem CID2184510
Molecular FormulaC16H24Cl2NO2+
Molecular Weight333.28 g/mol
Exact Mass332.12
IUPAC Name(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESC[C@H]1CCC[NH+](CCOCCOc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2NO2/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-14-4-5-15(17)16(18)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyXSKHKJBWMOZMEE-ZDUSSCGKSA-O
XLogP2.70
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.70
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-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]pyrrolidine
CID 2581947
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (CID 2184510) is (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is C[C@H]1CCC[NH+](CCOCCOc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The InChIKey is XSKHKJBWMOZMEE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23Cl2NO2/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-14-4-5-15(17)16(18)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium has a molecular weight of 333.28 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 2184510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).