(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate

C20H31N2O2S+ — CID 57397002

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1
InChIInChI=1S/C20H31N2O2S/c1-20(17-7-5-4-6-8-17,21-11-15-25-16-12-21)19(23)24-18-9-13-22(2,3)14-10-18/h4-8,18H,9-16H2,1-3H3/q+1
InChIKeyZMXYDUSRRWUQKE-UHFFFAOYSA-N
MW363.55 g/mol
LogP2.73
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate (PubChem CID 57397002) has the molecular formula C20H31N2O2S+ and a molecular weight of 363.55 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate
PubChem CID57397002
Molecular FormulaC20H31N2O2S+
Molecular Weight363.55 g/mol
Exact Mass363.21
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1
InChIInChI=1S/C20H31N2O2S/c1-20(17-7-5-4-6-8-17,21-11-15-25-16-12-21)19(23)24-18-9-13-22(2,3)14-10-18/h4-8,18H,9-16H2,1-3H3/q+1
InChIKeyZMXYDUSRRWUQKE-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4-methylpiperidin-1-yl)-2-phenylpropanoate
CID 24988641
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-piperidin-1-ylpropanoate
CID 24988644
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399404
[(3R)-1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399407
[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57403964
Dipiproverine
CID 72072
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57391773
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57392515
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(azepin-1-yl)-2-phenylpropanoate
CID 57402222
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 24988273

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate (CID 57397002) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The InChIKey is ZMXYDUSRRWUQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O2S/c1-20(17-7-5-4-6-8-17,21-11-15-25-16-12-21)19(23)24-18-9-13-22(2,3)14-10-18/h4-8,18H,9-16H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate has a molecular weight of 363.55 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-thiomorpholin-4-ylpropanoate is sourced from PubChem (CID 57397002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).