(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

C17H26BrClNO2+ — CID 2183645

IUPAC(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESCc1cc(Cl)c(OCCOCC[NH+]2CCC[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO2/c1-13-4-3-5-20(12-13)6-7-21-8-9-22-17-15(18)10-14(2)11-16(17)19/h10-11,13H,3-9,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyFERNBCFSUGMRRK-ZDUSSCGKSA-O
MW391.76 g/mol
LogP3.12
Rot. Bonds7

About (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium

(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (PubChem CID 2183645) has the molecular formula C17H26BrClNO2+ and a molecular weight of 391.76 g/mol. Its IUPAC name is (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
PubChem CID2183645
Molecular FormulaC17H26BrClNO2+
Molecular Weight391.76 g/mol
Exact Mass390.08
IUPAC Name(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
SMILESCc1cc(Cl)c(OCCOCC[NH+]2CCC[C@H](C)C2)c(Br)c1
InChIInChI=1S/C17H25BrClNO2/c1-13-4-3-5-20(12-13)6-7-21-8-9-22-17-15(18)10-14(2)11-16(17)19/h10-11,13H,3-9,12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyFERNBCFSUGMRRK-ZDUSSCGKSA-O
XLogP3.12
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.12
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

(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2184438
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
CID 2181267
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]pyrrolidin-1-ium
CID 2245875
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942
N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium (CID 2183645) is (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is Cc1cc(Cl)c(OCCOCC[NH+]2CCC[C@H](C)C2)c(Br)c1.
What is the InChIKey of (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
The InChIKey is FERNBCFSUGMRRK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H25BrClNO2/c1-13-4-3-5-20(12-13)6-7-21-8-9-22-17-15(18)10-14(2)11-16(17)19/h10-11,13H,3-9,12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium?
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium has a molecular weight of 391.76 g/mol, XLogP of 3.12, 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-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 2183645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).