phenylazanium;undecanoate

C17H29NO2 — CID 139301589

IUPACphenylazanium;undecanoate
SMILESCCCCCCCCCCC(=O)[O-].[NH3+]c1ccccc1
InChIInChI=1S/C11H22O2.C6H7N/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-6-4-2-1-3-5-6/h2-10H2,1H3,(H,12,13);1-5H,7H2
InChIKeyVAOGBNNDQZDDNP-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.83
Rot. Bonds9

About phenylazanium;undecanoate

phenylazanium;undecanoate (PubChem CID 139301589) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is phenylazanium;undecanoate.

Molecular Properties

Compound Namephenylazanium;undecanoate
PubChem CID139301589
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namephenylazanium;undecanoate
SMILESCCCCCCCCCCC(=O)[O-].[NH3+]c1ccccc1
InChIInChI=1S/C11H22O2.C6H7N/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-6-4-2-1-3-5-6/h2-10H2,1H3,(H,12,13);1-5H,7H2
InChIKeyVAOGBNNDQZDDNP-UHFFFAOYSA-N
XLogP2.83
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.83
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

pentanoate;phenylazanium
CID 139301604
decanoate;phenylmercury(1+)
CID 70457724
heptanoate;triphenylsulfanium
CID 87067214
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
hexanoate;triphenylazanium
CID 139301475
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
sodium;benzenesulfonic acid;nonanoate
CID 175280756
aminoazanium;octadecanoate
CID 161398696
aminoazanium;decanoate
CID 158292126
dizinc bis(octadecanoate)
CID 21187064

Frequently Asked Questions

What is the IUPAC name of phenylazanium;undecanoate?
The IUPAC name of phenylazanium;undecanoate (CID 139301589) is phenylazanium;undecanoate.
What is the SMILES notation for phenylazanium;undecanoate?
The canonical SMILES for phenylazanium;undecanoate is CCCCCCCCCCC(=O)[O-].[NH3+]c1ccccc1.
What is the InChIKey of phenylazanium;undecanoate?
The InChIKey is VAOGBNNDQZDDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C6H7N/c1-2-3-4-5-6-7-8-9-10-11(12)13;7-6-4-2-1-3-5-6/h2-10H2,1H3,(H,12,13);1-5H,7H2.
What are the key properties of phenylazanium;undecanoate?
phenylazanium;undecanoate has a molecular weight of 279.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylazanium;undecanoate is sourced from PubChem (CID 139301589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).