1,1-dimethylpiperidin-1-ium-4-carboxylic acid

C8H16NO2+ — CID 71385008

IUPAC1,1-dimethylpiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C)CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3/p+1
InChIKeyZUZDUOOCVXTRAU-UHFFFAOYSA-O
MW158.22 g/mol
LogP0.56
Rot. Bonds1

About 1,1-dimethylpiperidin-1-ium-4-carboxylic acid

1,1-dimethylpiperidin-1-ium-4-carboxylic acid (PubChem CID 71385008) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-4-carboxylic acid
PubChem CID71385008
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name1,1-dimethylpiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C)CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3/p+1
InChIKeyZUZDUOOCVXTRAU-UHFFFAOYSA-O
XLogP0.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-carboxylic acid?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-4-carboxylic acid (CID 71385008) is 1,1-dimethylpiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-4-carboxylic acid is C[N+]1(C)CCC(C(=O)O)CC1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
The InChIKey is ZUZDUOOCVXTRAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
1,1-dimethylpiperidin-1-ium-4-carboxylic acid has a molecular weight of 158.22 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 71385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).