(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium

C16H25ClNO+ — CID 2181267

IUPAC(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
SMILESCc1ccc(Cl)c(OCCC[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C16H24ClNO/c1-13-6-7-15(17)16(11-13)19-10-4-9-18-8-3-5-14(2)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3/p+1/t14-/m0/s1
InChIKeyFKSIZFPPTGLMNJ-AWEZNQCLSA-O
MW282.83 g/mol
LogP2.73
Rot. Bonds5

About (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium

(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium (PubChem CID 2181267) has the molecular formula C16H25ClNO+ and a molecular weight of 282.83 g/mol. Its IUPAC name is (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
PubChem CID2181267
Molecular FormulaC16H25ClNO+
Molecular Weight282.83 g/mol
Exact Mass282.16
IUPAC Name(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium
SMILESCc1ccc(Cl)c(OCCC[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C16H24ClNO/c1-13-6-7-15(17)16(11-13)19-10-4-9-18-8-3-5-14(2)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3/p+1/t14-/m0/s1
InChIKeyFKSIZFPPTGLMNJ-AWEZNQCLSA-O
XLogP2.73
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 52.73
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

(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
CID 7410666
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium (CID 2181267) is (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium is Cc1ccc(Cl)c(OCCC[NH+]2CCC[C@H](C)C2)c1.
What is the InChIKey of (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium?
The InChIKey is FKSIZFPPTGLMNJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H24ClNO/c1-13-6-7-15(17)16(11-13)19-10-4-9-18-8-3-5-14(2)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium?
(3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium has a molecular weight of 282.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 2181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).