ethyl-pentadecyl-propan-2-ylazanium;octadecanoate

C38H79NO2 — CID 134501383

IUPACethyl-pentadecyl-propan-2-ylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](CC)C(C)C
InChIInChI=1S/C20H43N.C18H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(6-2)20(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h20H,5-19H2,1-4H3;2-17H2,1H3,(H,19,20)
InChIKeyNCPUIFZQGVEFCZ-UHFFFAOYSA-N
MW582.06 g/mol
LogP10.39
Rot. Bonds32

About ethyl-pentadecyl-propan-2-ylazanium;octadecanoate

ethyl-pentadecyl-propan-2-ylazanium;octadecanoate (PubChem CID 134501383) has the molecular formula C38H79NO2 and a molecular weight of 582.06 g/mol. Its IUPAC name is ethyl-pentadecyl-propan-2-ylazanium;octadecanoate.

Molecular Properties

Compound Nameethyl-pentadecyl-propan-2-ylazanium;octadecanoate
PubChem CID134501383
Molecular FormulaC38H79NO2
Molecular Weight582.06 g/mol
Exact Mass581.61
IUPAC Nameethyl-pentadecyl-propan-2-ylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](CC)C(C)C
InChIInChI=1S/C20H43N.C18H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(6-2)20(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h20H,5-19H2,1-4H3;2-17H2,1H3,(H,19,20)
InChIKeyNCPUIFZQGVEFCZ-UHFFFAOYSA-N
XLogP10.39
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl-di(propan-2-yl)azanium;octadecanoate
CID 134501364
methyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501326
ethyl-icosyl-propan-2-ylazanium chloride
CID 134501267
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
di(propan-2-yl)azanium;heptanoate
CID 87523966
decyl(dimethyl)azanium;hexanoate
CID 87523798
iron(3+);tris(tricosanoate)
CID 102117240
cerium(3+);octanoate
CID 21123895

Frequently Asked Questions

What is the IUPAC name of ethyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The IUPAC name of ethyl-pentadecyl-propan-2-ylazanium;octadecanoate (CID 134501383) is ethyl-pentadecyl-propan-2-ylazanium;octadecanoate.
What is the SMILES notation for ethyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The canonical SMILES for ethyl-pentadecyl-propan-2-ylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](CC)C(C)C.
What is the InChIKey of ethyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The InChIKey is NCPUIFZQGVEFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C18H36O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(6-2)20(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h20H,5-19H2,1-4H3;2-17H2,1H3,(H,19,20).
What are the key properties of ethyl-pentadecyl-propan-2-ylazanium;octadecanoate?
ethyl-pentadecyl-propan-2-ylazanium;octadecanoate has a molecular weight of 582.06 g/mol, XLogP of 10.39, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-pentadecyl-propan-2-ylazanium;octadecanoate is sourced from PubChem (CID 134501383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).