(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride

C17H27ClNO2S+ — CID 23295047

IUPAC(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride
SMILESC[N+]1(COC(=O)C2(c3ccsc3)CCCC2)CCCCC1.Cl
InChIInChI=1S/C17H26NO2S.ClH/c1-18(10-5-2-6-11-18)14-20-16(19)17(8-3-4-9-17)15-7-12-21-13-15;/h7,12-13H,2-6,8-11,14H2,1H3;1H/q+1;
InChIKeyHQCHNWOYUDIMND-UHFFFAOYSA-N
MW344.93 g/mol
LogP4.11
Rot. Bonds4

About (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride

(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride (PubChem CID 23295047) has the molecular formula C17H27ClNO2S+ and a molecular weight of 344.93 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride
PubChem CID23295047
Molecular FormulaC17H27ClNO2S+
Molecular Weight344.93 g/mol
Exact Mass344.14
IUPAC Name(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride
SMILESC[N+]1(COC(=O)C2(c3ccsc3)CCCC2)CCCCC1.Cl
InChIInChI=1S/C17H26NO2S.ClH/c1-18(10-5-2-6-11-18)14-20-16(19)17(8-3-4-9-17)15-7-12-21-13-15;/h7,12-13H,2-6,8-11,14H2,1H3;1H/q+1;
InChIKeyHQCHNWOYUDIMND-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride (CID 23295047) is (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride is C[N+]1(COC(=O)C2(c3ccsc3)CCCC2)CCCCC1.Cl.
What is the InChIKey of (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride?
The InChIKey is HQCHNWOYUDIMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2S.ClH/c1-18(10-5-2-6-11-18)14-20-16(19)17(8-3-4-9-17)15-7-12-21-13-15;/h7,12-13H,2-6,8-11,14H2,1H3;1H/q+1;.
What are the key properties of (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride?
(1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride has a molecular weight of 344.93 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-1-yl)methyl 1-thiophen-3-ylcyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 23295047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).