ethyl-tri(octanoyl)azanium

C26H50NO3+ — CID 88828447

IUPACethyl-tri(octanoyl)azanium
SMILESCCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C26H50NO3/c1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3/h5-23H2,1-4H3/q+1
InChIKeyCYGKFFNBBJFPSG-UHFFFAOYSA-N
MW424.69 g/mol
LogP7.48
Rot. Bonds19

About ethyl-tri(octanoyl)azanium

ethyl-tri(octanoyl)azanium (PubChem CID 88828447) has the molecular formula C26H50NO3+ and a molecular weight of 424.69 g/mol. Its IUPAC name is ethyl-tri(octanoyl)azanium.

Molecular Properties

Compound Nameethyl-tri(octanoyl)azanium
PubChem CID88828447
Molecular FormulaC26H50NO3+
Molecular Weight424.69 g/mol
Exact Mass424.38
IUPAC Nameethyl-tri(octanoyl)azanium
SMILESCCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC
InChIInChI=1S/C26H50NO3/c1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3/h5-23H2,1-4H3/q+1
InChIKeyCYGKFFNBBJFPSG-UHFFFAOYSA-N
XLogP7.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 88828446
CID 88828446
tri(octanoyl)-(2-oxononyl)azanium
CID 141007241
di(dodecanoyl)-dimethylazanium
CID 46207720
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
potassium heptanoate
CID 23681741
potassium decanoate
CID 23688501
potassium heptadecanoate
CID 23668524
potassium pentadecanoate
CID 23696764
octapotassium;octakis(decanoate)
CID 23617120
tributyl(tetradecanoyl)azanium
CID 14993044
potassium;sodium;bis(tetradecanoate)
CID 158769581

Frequently Asked Questions

What is the IUPAC name of ethyl-tri(octanoyl)azanium?
The IUPAC name of ethyl-tri(octanoyl)azanium (CID 88828447) is ethyl-tri(octanoyl)azanium.
What is the SMILES notation for ethyl-tri(octanoyl)azanium?
The canonical SMILES for ethyl-tri(octanoyl)azanium is CCCCCCCC(=O)[N+](CC)(C(=O)CCCCCCC)C(=O)CCCCCCC.
What is the InChIKey of ethyl-tri(octanoyl)azanium?
The InChIKey is CYGKFFNBBJFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50NO3/c1-5-9-12-15-18-21-24(28)27(8-4,25(29)22-19-16-13-10-6-2)26(30)23-20-17-14-11-7-3/h5-23H2,1-4H3/q+1.
What are the key properties of ethyl-tri(octanoyl)azanium?
ethyl-tri(octanoyl)azanium has a molecular weight of 424.69 g/mol, XLogP of 7.48, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tri(octanoyl)azanium is sourced from PubChem (CID 88828447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).