(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide

C20H32BrNO2S — CID 24759610

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
SMILESCc1ccc(C(C)(C(=O)OC2CC[N+](C)(C)CC2)C2CCCC2)s1.[Br-]
InChIInChI=1S/C20H32NO2S.BrH/c1-15-9-10-18(24-15)20(2,16-7-5-6-8-16)19(22)23-17-11-13-21(3,4)14-12-17;/h9-10,16-17H,5-8,11-14H2,1-4H3;1H/q+1;/p-1
InChIKeyQKXDFRJRIZGBSY-UHFFFAOYSA-M
MW430.45 g/mol
LogP1.29
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide (PubChem CID 24759610) has the molecular formula C20H32BrNO2S and a molecular weight of 430.45 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
PubChem CID24759610
Molecular FormulaC20H32BrNO2S
Molecular Weight430.45 g/mol
Exact Mass429.13
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
SMILESCc1ccc(C(C)(C(=O)OC2CC[N+](C)(C)CC2)C2CCCC2)s1.[Br-]
InChIInChI=1S/C20H32NO2S.BrH/c1-15-9-10-18(24-15)20(2,16-7-5-6-8-16)19(22)23-17-11-13-21(3,4)14-12-17;/h9-10,16-17H,5-8,11-14H2,1-4H3;1H/q+1;/p-1
InChIKeyQKXDFRJRIZGBSY-UHFFFAOYSA-M
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.29
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 (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide (CID 24759610) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide is Cc1ccc(C(C)(C(=O)OC2CC[N+](C)(C)CC2)C2CCCC2)s1.[Br-].
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide?
The InChIKey is QKXDFRJRIZGBSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32NO2S.BrH/c1-15-9-10-18(24-15)20(2,16-7-5-6-8-16)19(22)23-17-11-13-21(3,4)14-12-17;/h9-10,16-17H,5-8,11-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide has a molecular weight of 430.45 g/mol, XLogP of 1.29, 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-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide is sourced from PubChem (CID 24759610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).