3-azaniumylnonanoate

C9H19NO2 — CID 78263534

IUPAC3-azaniumylnonanoate
SMILESCCCCCCC([NH3+])CC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
InChIKeyJSJXIPXCQNHXJA-UHFFFAOYSA-N
MW173.26 g/mol
LogP-0.29
Rot. Bonds7

About 3-azaniumylnonanoate

3-azaniumylnonanoate (PubChem CID 78263534) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-azaniumylnonanoate.

Molecular Properties

Compound Name3-azaniumylnonanoate
PubChem CID78263534
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-azaniumylnonanoate
SMILESCCCCCCC([NH3+])CC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)
InChIKeyJSJXIPXCQNHXJA-UHFFFAOYSA-N
XLogP-0.29
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
potassium 3-hydroxydodecanoate
CID 171061524
(3S)-3-hydroxyoctanoate
CID 86308677
heptatriacontan-19-ylazanium
CID 22345110
henicosan-11-ylazanium
CID 22645794
2,3-dioctadecylbutanedioate
CID 21183582
(3S)-3-azaniumylpentanoate
CID 25417383
3-(4-aminobutyl)dodecanoate
CID 21259403
[(3R)-nonan-3-yl]azanium
CID 140886283
(2S,3S)-2-azaniumyl-3-hydroxynonanoate
CID 7356892
(3S)-3-azaniumyl-5-methylsulfanylpentanoate
CID 7014915
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylnonanoate?
The IUPAC name of 3-azaniumylnonanoate (CID 78263534) is 3-azaniumylnonanoate.
What is the SMILES notation for 3-azaniumylnonanoate?
The canonical SMILES for 3-azaniumylnonanoate is CCCCCCC([NH3+])CC(=O)[O-].
What is the InChIKey of 3-azaniumylnonanoate?
The InChIKey is JSJXIPXCQNHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12).
What are the key properties of 3-azaniumylnonanoate?
3-azaniumylnonanoate has a molecular weight of 173.26 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylnonanoate is sourced from PubChem (CID 78263534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).