2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)

C19H26F6N2O6 — CID 153381495

IUPAC2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCc1ccc(OCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H24N2O2.2C2HF3O2/c16-7-6-14-2-4-15(5-3-14)19-11-1-8-17-9-12-18-13-10-17;2*3-2(4,5)1(6)7/h2-5H,1,6-13,16H2;2*(H,6,7)
InChIKeyWNRXAPWUZAVVMT-UHFFFAOYSA-N
MW492.41 g/mol
LogP-2.25
Rot. Bonds7

About 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)

2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 153381495) has the molecular formula C19H26F6N2O6 and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
PubChem CID153381495
Molecular FormulaC19H26F6N2O6
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC Name2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCc1ccc(OCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C15H24N2O2.2C2HF3O2/c16-7-6-14-2-4-15(5-3-14)19-11-1-8-17-9-12-18-13-10-17;2*3-2(4,5)1(6)7/h2-5H,1,6-13,16H2;2*(H,6,7)
InChIKeyWNRXAPWUZAVVMT-UHFFFAOYSA-N
XLogP-2.25
TPSA130.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
CID 153381477
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
4-[2-(4-benzylphenoxy)ethyl]morpholin-4-ium
CID 7380149
4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
CID 7164632
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2297611
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
CID 5179668
2-(3-chloro-4-hydroxyphenyl)ethylazanium;2,2,2-trifluoroacetate
CID 68519971
2-(4-methylphenoxy)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 4694933
4-(2-methylpropoxy)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7379816
N-(2-morpholin-4-ium-4-ylethyl)-2-(4-phenylphenoxy)acetamide
CID 7746055

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate) (CID 153381495) is 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CCc1ccc(OCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is WNRXAPWUZAVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.2C2HF3O2/c16-7-6-14-2-4-15(5-3-14)19-11-1-8-17-9-12-18-13-10-17;2*3-2(4,5)1(6)7/h2-5H,1,6-13,16H2;2*(H,6,7).
What are the key properties of 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)?
2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 492.41 g/mol, XLogP of -2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-morpholin-4-ium-4-ylpropoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 153381495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).