4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate

C18H20F3N3O3 — CID 7749057

IUPAC4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESO=C([O-])c1cnc2c(C(F)(F)F)cccc2c1NCCC[NH+]1CCOCC1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)14-4-1-3-12-15(13(17(25)26)11-23-16(12)14)22-5-2-6-24-7-9-27-10-8-24/h1,3-4,11H,2,5-10H2,(H,22,23)(H,25,26)
InChIKeyVJMXAAQCXJJYCN-UHFFFAOYSA-N
MW383.37 g/mol
LogP0.33
Rot. Bonds6

About 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate

4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 7749057) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Name4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID7749057
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESO=C([O-])c1cnc2c(C(F)(F)F)cccc2c1NCCC[NH+]1CCOCC1
InChIInChI=1S/C18H20F3N3O3/c19-18(20,21)14-4-1-3-12-15(13(17(25)26)11-23-16(12)14)22-5-2-6-24-7-9-27-10-8-24/h1,3-4,11H,2,5-10H2,(H,22,23)(H,25,26)
InChIKeyVJMXAAQCXJJYCN-UHFFFAOYSA-N
XLogP0.33
TPSA78.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate (CID 7749057) is 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate is O=C([O-])c1cnc2c(C(F)(F)F)cccc2c1NCCC[NH+]1CCOCC1.
What is the InChIKey of 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is VJMXAAQCXJJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c19-18(20,21)14-4-1-3-12-15(13(17(25)26)11-23-16(12)14)22-5-2-6-24-7-9-27-10-8-24/h1,3-4,11H,2,5-10H2,(H,22,23)(H,25,26).
What are the key properties of 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate?
4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ium-4-ylpropylamino)-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 7749057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).