didecyl(dimethyl)azanium;2-ethylhexanoate

C30H63NO2 — CID 18702887

IUPACdidecyl(dimethyl)azanium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C8H16O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-22H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyACSHVUWFODGJQR-UHFFFAOYSA-M
MW469.84 g/mol
LogP8.30
Rot. Bonds23

About didecyl(dimethyl)azanium;2-ethylhexanoate

didecyl(dimethyl)azanium;2-ethylhexanoate (PubChem CID 18702887) has the molecular formula C30H63NO2 and a molecular weight of 469.84 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;2-ethylhexanoate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;2-ethylhexanoate
PubChem CID18702887
Molecular FormulaC30H63NO2
Molecular Weight469.84 g/mol
Exact Mass469.49
IUPAC Namedidecyl(dimethyl)azanium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C8H16O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-22H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyACSHVUWFODGJQR-UHFFFAOYSA-M
XLogP8.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze didecyl(dimethyl)azanium;2-ethylhexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of didecyl(dimethyl)azanium;2-ethylhexanoate?
The IUPAC name of didecyl(dimethyl)azanium;2-ethylhexanoate (CID 18702887) is didecyl(dimethyl)azanium;2-ethylhexanoate.
What is the SMILES notation for didecyl(dimethyl)azanium;2-ethylhexanoate?
The canonical SMILES for didecyl(dimethyl)azanium;2-ethylhexanoate is CCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of didecyl(dimethyl)azanium;2-ethylhexanoate?
The InChIKey is ACSHVUWFODGJQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C8H16O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-22H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of didecyl(dimethyl)azanium;2-ethylhexanoate?
didecyl(dimethyl)azanium;2-ethylhexanoate has a molecular weight of 469.84 g/mol, XLogP of 8.30, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;2-ethylhexanoate is sourced from PubChem (CID 18702887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).