ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate

C39H84NO3P — CID 140738876

IUPACethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate
SMILESCCCCCCCCCCCCCCCCCCP(=O)([O-])OC.CCCCCCCCCCCCCCCCCC[NH2+]CC
InChIInChI=1S/C20H43N.C19H41O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h21H,3-20H2,1-2H3;3-19H2,1-2H3,(H,20,21)
InChIKeyQFNXRWKTFSCWLX-UHFFFAOYSA-N
MW646.08 g/mol
LogP12.28
Rot. Bonds36

About ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate

ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate (PubChem CID 140738876) has the molecular formula C39H84NO3P and a molecular weight of 646.08 g/mol. Its IUPAC name is ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate.

Molecular Properties

Compound Nameethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate
PubChem CID140738876
Molecular FormulaC39H84NO3P
Molecular Weight646.08 g/mol
Exact Mass645.62
IUPAC Nameethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate
SMILESCCCCCCCCCCCCCCCCCCP(=O)([O-])OC.CCCCCCCCCCCCCCCCCC[NH2+]CC
InChIInChI=1S/C20H43N.C19H41O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h21H,3-20H2,1-2H3;3-19H2,1-2H3,(H,20,21)
InChIKeyQFNXRWKTFSCWLX-UHFFFAOYSA-N
XLogP12.28
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.08
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl(tridecyl)azanium iodide
CID 88651524
azanium fluorooxy(octyl)phosphinate
CID 140648901
azanium fluorooxy(hexyl)phosphinate
CID 140648899
sodium ethoxy(tridecyl)phosphinate
CID 90661205
aluminum tris(didecylphosphinate)
CID 175205611
hexoxy(hexyl)phosphinate;iron(2+)
CID 87602875
hexoxy(hexyl)phosphinate;nickel(2+)
CID 87135978
cobalt(3+);hexoxy(hexyl)phosphinate
CID 140747230
sodium octoxy(octyl)phosphinate
CID 139819934
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
aluminum tris(dipentylphosphinate)
CID 175031786
2-hydroxyethoxy(tetradecyl)phosphinate
CID 71443061

Frequently Asked Questions

What is the IUPAC name of ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate?
The IUPAC name of ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate (CID 140738876) is ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate.
What is the SMILES notation for ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate?
The canonical SMILES for ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate is CCCCCCCCCCCCCCCCCCP(=O)([O-])OC.CCCCCCCCCCCCCCCCCC[NH2+]CC.
What is the InChIKey of ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate?
The InChIKey is QFNXRWKTFSCWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C19H41O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h21H,3-20H2,1-2H3;3-19H2,1-2H3,(H,20,21).
What are the key properties of ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate?
ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate has a molecular weight of 646.08 g/mol, XLogP of 12.28, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(octadecyl)azanium;methoxy(octadecyl)phosphinate is sourced from PubChem (CID 140738876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).