1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid

C9H18NO2+ — CID 58722953

IUPAC1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(C)CCCCC1C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h8H,3-7H2,1-2H3/p+1
InChIKeyQPDJZFYUFPGGMT-UHFFFAOYSA-O
MW172.25 g/mol
LogP1.09
Rot. Bonds2

About 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid

1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid (PubChem CID 58722953) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
PubChem CID58722953
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid
SMILESCC[N+]1(C)CCCCC1C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h8H,3-7H2,1-2H3/p+1
InChIKeyQPDJZFYUFPGGMT-UHFFFAOYSA-O
XLogP1.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.09
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-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid?
The IUPAC name of 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid (CID 58722953) is 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid is CC[N+]1(C)CCCCC1C(=O)O.
What is the InChIKey of 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid?
The InChIKey is QPDJZFYUFPGGMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h8H,3-7H2,1-2H3/p+1.
What are the key properties of 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid?
1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpiperidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 58722953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).