1-butylpiperidin-1-ium-1-carboxylic acid

C10H20NO2+ — CID 57046297

IUPAC1-butylpiperidin-1-ium-1-carboxylic acid
SMILESCCCC[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C10H19NO2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-9H2,1H3/p+1
InChIKeyBGLZZZJQGNIOJQ-UHFFFAOYSA-O
MW186.27 g/mol
LogP2.47
Rot. Bonds3

About 1-butylpiperidin-1-ium-1-carboxylic acid

1-butylpiperidin-1-ium-1-carboxylic acid (PubChem CID 57046297) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is 1-butylpiperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-butylpiperidin-1-ium-1-carboxylic acid
PubChem CID57046297
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name1-butylpiperidin-1-ium-1-carboxylic acid
SMILESCCCC[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C10H19NO2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-9H2,1H3/p+1
InChIKeyBGLZZZJQGNIOJQ-UHFFFAOYSA-O
XLogP2.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 52.47
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-butylpiperidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-butylpiperidin-1-ium-1-carboxylic acid (CID 57046297) is 1-butylpiperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-butylpiperidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-butylpiperidin-1-ium-1-carboxylic acid is CCCC[N+]1(C(=O)O)CCCCC1.
What is the InChIKey of 1-butylpiperidin-1-ium-1-carboxylic acid?
The InChIKey is BGLZZZJQGNIOJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2/c1-2-3-7-11(10(12)13)8-5-4-6-9-11/h2-9H2,1H3/p+1.
What are the key properties of 1-butylpiperidin-1-ium-1-carboxylic acid?
1-butylpiperidin-1-ium-1-carboxylic acid has a molecular weight of 186.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpiperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57046297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).