2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone

C13H20NOS+ — CID 53315473

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone
SMILESCC[N+]1(CC(=O)c2cccs2)CCCCC1
InChIInChI=1S/C13H20NOS/c1-2-14(8-4-3-5-9-14)11-12(15)13-7-6-10-16-13/h6-7,10H,2-5,8-9,11H2,1H3/q+1
InChIKeyNCUJMCDSXPQGJX-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.95
Rot. Bonds4

About 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone

2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone (PubChem CID 53315473) has the molecular formula C13H20NOS+ and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone
PubChem CID53315473
Molecular FormulaC13H20NOS+
Molecular Weight238.38 g/mol
Exact Mass238.13
IUPAC Name2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone
SMILESCC[N+]1(CC(=O)c2cccs2)CCCCC1
InChIInChI=1S/C13H20NOS/c1-2-14(8-4-3-5-9-14)11-12(15)13-7-6-10-16-13/h6-7,10H,2-5,8-9,11H2,1H3/q+1
InChIKeyNCUJMCDSXPQGJX-UHFFFAOYSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone (CID 53315473) is 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone is CC[N+]1(CC(=O)c2cccs2)CCCCC1.
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is NCUJMCDSXPQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NOS/c1-2-14(8-4-3-5-9-14)11-12(15)13-7-6-10-16-13/h6-7,10H,2-5,8-9,11H2,1H3/q+1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone?
2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 238.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 53315473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).