3-(pentylazaniumyl)propanoate

C8H17NO2 — CID 28830293

IUPAC3-(pentylazaniumyl)propanoate
SMILESCCCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-2-3-4-6-9-7-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyHLIKIPDETHLRHM-UHFFFAOYSA-N
MW159.23 g/mol
LogP-1.12
Rot. Bonds7

About 3-(pentylazaniumyl)propanoate

3-(pentylazaniumyl)propanoate (PubChem CID 28830293) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-(pentylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(pentylazaniumyl)propanoate
PubChem CID28830293
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-(pentylazaniumyl)propanoate
SMILESCCCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-2-3-4-6-9-7-5-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyHLIKIPDETHLRHM-UHFFFAOYSA-N
XLogP-1.12
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(pentylazaniumyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Alanine, N-dodecyl-
CID 15099
beta-alanine,n-dodecyl-, monosodium salt
CID 23678869
3-(Methylazaniumyl)propanoate
CID 25202453
beta-Alanine, N-tetradecyl-, sodium salt (1:1)
CID 23670837
Putreanine(1+)
CID 156621403
Dihexylamine acetate
CID 16218764
3-(Pentylamino)propanoic acid hydrochloride
CID 88744045
N-(2-carboxyethyl)spermidine
CID 156621395
Methyl 3-(butylamino)propanoate
CID 15828524
N-Hexylhexan-1-aminium acetate
CID 44630082
Methyl 3-(cyclohexylamino)propanoate
CID 11458109
3-(Dodecylammonio)-propionate
CID 59269989

Frequently Asked Questions

What is the IUPAC name of 3-(pentylazaniumyl)propanoate?
The IUPAC name of 3-(pentylazaniumyl)propanoate (CID 28830293) is 3-(pentylazaniumyl)propanoate.
What is the SMILES notation for 3-(pentylazaniumyl)propanoate?
The canonical SMILES for 3-(pentylazaniumyl)propanoate is CCCCC[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-(pentylazaniumyl)propanoate?
The InChIKey is HLIKIPDETHLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-2-3-4-6-9-7-5-8(10)11/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of 3-(pentylazaniumyl)propanoate?
3-(pentylazaniumyl)propanoate has a molecular weight of 159.23 g/mol, XLogP of -1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylazaniumyl)propanoate is sourced from PubChem (CID 28830293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).