2-ethylhexanoate;tris(2-ethylhexyl)azanium

C32H67NO2 — CID 87169314

IUPAC2-ethylhexanoate;tris(2-ethylhexyl)azanium
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C[NH+](CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C24H51N.C8H16O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3;1-3-5-6-7(4-2)8(9)10/h22-24H,7-21H2,1-6H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyQDXGQCOATVHKMM-UHFFFAOYSA-N
MW497.89 g/mol
LogP7.47
Rot. Bonds23

About 2-ethylhexanoate;tris(2-ethylhexyl)azanium

2-ethylhexanoate;tris(2-ethylhexyl)azanium (PubChem CID 87169314) has the molecular formula C32H67NO2 and a molecular weight of 497.89 g/mol. Its IUPAC name is 2-ethylhexanoate;tris(2-ethylhexyl)azanium.

Molecular Properties

Compound Name2-ethylhexanoate;tris(2-ethylhexyl)azanium
PubChem CID87169314
Molecular FormulaC32H67NO2
Molecular Weight497.89 g/mol
Exact Mass497.52
IUPAC Name2-ethylhexanoate;tris(2-ethylhexyl)azanium
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C[NH+](CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C24H51N.C8H16O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3;1-3-5-6-7(4-2)8(9)10/h22-24H,7-21H2,1-6H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyQDXGQCOATVHKMM-UHFFFAOYSA-N
XLogP7.47
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
CID 21474875
CID 21474875
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
2-ethylhexanoate;tin(2+)
CID 23616604
bis(2-ethylhexanoate);titanium(4+);dichloride
CID 173230651
decakis(2-ethylhexanoate);lead(2+);bis(manganese(2+));bis(nickel(2+))
CID 173457056
bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
CID 170851624

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoate;tris(2-ethylhexyl)azanium?
The IUPAC name of 2-ethylhexanoate;tris(2-ethylhexyl)azanium (CID 87169314) is 2-ethylhexanoate;tris(2-ethylhexyl)azanium.
What is the SMILES notation for 2-ethylhexanoate;tris(2-ethylhexyl)azanium?
The canonical SMILES for 2-ethylhexanoate;tris(2-ethylhexyl)azanium is CCCCC(CC)C(=O)[O-].CCCCC(CC)C[NH+](CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 2-ethylhexanoate;tris(2-ethylhexyl)azanium?
The InChIKey is QDXGQCOATVHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C8H16O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3;1-3-5-6-7(4-2)8(9)10/h22-24H,7-21H2,1-6H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanoate;tris(2-ethylhexyl)azanium?
2-ethylhexanoate;tris(2-ethylhexyl)azanium has a molecular weight of 497.89 g/mol, XLogP of 7.47, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoate;tris(2-ethylhexyl)azanium is sourced from PubChem (CID 87169314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).