magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)

C45H80F3MgNO4 — CID 159896907

IUPACmagnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCNc1cccc(C(F)(F)F)c1.[Mg+2]
InChIInChI=1S/2C18H36O2.C9H10F3N.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-13-8-5-3-4-7(6-8)9(10,11)12;/h2*2-17H2,1H3,(H,19,20);3-6,13H,2H2,1H3;/q;;;+2/p-2
InChIKeyNVLOXBDPFVHAGJ-UHFFFAOYSA-L
MW780.44 g/mol
LogP12.75
Rot. Bonds34

About magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)

magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) (PubChem CID 159896907) has the molecular formula C45H80F3MgNO4 and a molecular weight of 780.44 g/mol. Its IUPAC name is magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate).

Molecular Properties

Compound Namemagnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)
PubChem CID159896907
Molecular FormulaC45H80F3MgNO4
Molecular Weight780.44 g/mol
Exact Mass779.59
IUPAC Namemagnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCNc1cccc(C(F)(F)F)c1.[Mg+2]
InChIInChI=1S/2C18H36O2.C9H10F3N.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-13-8-5-3-4-7(6-8)9(10,11)12;/h2*2-17H2,1H3,(H,19,20);3-6,13H,2H2,1H3;/q;;;+2/p-2
InChIKeyNVLOXBDPFVHAGJ-UHFFFAOYSA-L
XLogP12.75
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.44
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) with MolForge

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

Launch Full Analysis

Related Compounds

2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
2-(heptylamino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54814618
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
N,N-diethyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 28571798
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338

Frequently Asked Questions

What is the IUPAC name of magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)?
The IUPAC name of magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) (CID 159896907) is magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate).
What is the SMILES notation for magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)?
The canonical SMILES for magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCNc1cccc(C(F)(F)F)c1.[Mg+2].
What is the InChIKey of magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)?
The InChIKey is NVLOXBDPFVHAGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.C9H10F3N.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-13-8-5-3-4-7(6-8)9(10,11)12;/h2*2-17H2,1H3,(H,19,20);3-6,13H,2H2,1H3;/q;;;+2/p-2.
What are the key properties of magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate)?
magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) has a molecular weight of 780.44 g/mol, XLogP of 12.75, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;N-ethyl-3-(trifluoromethyl)aniline;bis(octadecanoate) is sourced from PubChem (CID 159896907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).