2-(trimethylazaniumyl)pentanoate

C8H17NO2 — CID 21226614

IUPAC2-(trimethylazaniumyl)pentanoate
SMILESCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyHLERILKGMXJNBU-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.39
Rot. Bonds4

About 2-(trimethylazaniumyl)pentanoate

2-(trimethylazaniumyl)pentanoate (PubChem CID 21226614) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)pentanoate
PubChem CID21226614
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-(trimethylazaniumyl)pentanoate
SMILESCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyHLERILKGMXJNBU-UHFFFAOYSA-N
XLogP-0.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 2-(trimethylazaniumyl)pentanoate (CID 21226614) is 2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 2-(trimethylazaniumyl)pentanoate is CCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(trimethylazaniumyl)pentanoate?
The InChIKey is HLERILKGMXJNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-5-6-7(8(10)11)9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 2-(trimethylazaniumyl)pentanoate?
2-(trimethylazaniumyl)pentanoate has a molecular weight of 159.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 21226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).