decyl-dimethyl-octylazanium;2-ethylhexanoate

C28H59NO2 — CID 18702849

IUPACdecyl-dimethyl-octylazanium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C20H44N.C8H16O2/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-20H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyKTHZRTIMMMWLEU-UHFFFAOYSA-M
MW441.79 g/mol
LogP7.52
Rot. Bonds21

About decyl-dimethyl-octylazanium;2-ethylhexanoate

decyl-dimethyl-octylazanium;2-ethylhexanoate (PubChem CID 18702849) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is decyl-dimethyl-octylazanium;2-ethylhexanoate.

Molecular Properties

Compound Namedecyl-dimethyl-octylazanium;2-ethylhexanoate
PubChem CID18702849
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC Namedecyl-dimethyl-octylazanium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C20H44N.C8H16O2/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-20H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyKTHZRTIMMMWLEU-UHFFFAOYSA-M
XLogP7.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 57.52
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'}

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Frequently Asked Questions

What is the IUPAC name of decyl-dimethyl-octylazanium;2-ethylhexanoate?
The IUPAC name of decyl-dimethyl-octylazanium;2-ethylhexanoate (CID 18702849) is decyl-dimethyl-octylazanium;2-ethylhexanoate.
What is the SMILES notation for decyl-dimethyl-octylazanium;2-ethylhexanoate?
The canonical SMILES for decyl-dimethyl-octylazanium;2-ethylhexanoate is CCCCC(CC)C(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCC.
What is the InChIKey of decyl-dimethyl-octylazanium;2-ethylhexanoate?
The InChIKey is KTHZRTIMMMWLEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.C8H16O2/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-3-5-6-7(4-2)8(9)10/h5-20H2,1-4H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of decyl-dimethyl-octylazanium;2-ethylhexanoate?
decyl-dimethyl-octylazanium;2-ethylhexanoate has a molecular weight of 441.79 g/mol, XLogP of 7.52, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-octylazanium;2-ethylhexanoate is sourced from PubChem (CID 18702849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).