(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide

C18H27ClINO2S — CID 24759504

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)s1)C1CCC1.[I-]
InChIInChI=1S/C18H27ClNO2S.HI/c1-18(13-5-4-6-13,15-7-8-16(19)23-15)17(21)22-14-9-11-20(2,3)12-10-14;/h7-8,13-14H,4-6,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeySTOHZBDBSKQGMX-UHFFFAOYSA-M
MW483.84 g/mol
LogP1.25
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide (PubChem CID 24759504) has the molecular formula C18H27ClINO2S and a molecular weight of 483.84 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
PubChem CID24759504
Molecular FormulaC18H27ClINO2S
Molecular Weight483.84 g/mol
Exact Mass483.05
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)s1)C1CCC1.[I-]
InChIInChI=1S/C18H27ClNO2S.HI/c1-18(13-5-4-6-13,15-7-8-16(19)23-15)17(21)22-14-9-11-20(2,3)12-10-14;/h7-8,13-14H,4-6,9-12H2,1-3H3;1H/q+1;/p-1
InChIKeySTOHZBDBSKQGMX-UHFFFAOYSA-M
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide (CID 24759504) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)s1)C1CCC1.[I-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide?
The InChIKey is STOHZBDBSKQGMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27ClNO2S.HI/c1-18(13-5-4-6-13,15-7-8-16(19)23-15)17(21)22-14-9-11-20(2,3)12-10-14;/h7-8,13-14H,4-6,9-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide has a molecular weight of 483.84 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide is sourced from PubChem (CID 24759504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).