4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate

C18H17F3N2O4S — CID 135005864

IUPAC4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1cc(N3CCOCC3)ccc21
InChIInChI=1S/C17H17N2O.CHF3O3S/c1-2-4-16-14(3-1)7-8-19-13-15(5-6-17(16)19)18-9-11-20-12-10-18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyNTVDXALIFHYMIN-UHFFFAOYSA-M
MW414.41 g/mol
LogP2.47
Rot. Bonds1

About 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate

4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate (PubChem CID 135005864) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate
PubChem CID135005864
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1cc(N3CCOCC3)ccc21
InChIInChI=1S/C17H17N2O.CHF3O3S/c1-2-4-16-14(3-1)7-8-19-13-15(5-6-17(16)19)18-9-11-20-12-10-18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyNTVDXALIFHYMIN-UHFFFAOYSA-M
XLogP2.47
TPSA73.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Quinoline, 4-(4-morpholinyl)-2-(2-pyridinyl)-
CID 453059
Benzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 135005609
2-Phenylquinolizin-5-ium;trifluoromethanesulfonate
CID 135006601
1-Phenylquinolizin-5-ium;trifluoromethanesulfonate
CID 135006603
4-[1-Ethenyl-6-(2-ethenylphenyl)pyridin-1-ium-3-yl]morpholine;trifluoromethanesulfonate
CID 135077642
1,2,3,4-Tetrafluoropyrido[1,2-f]phenanthridin-5-ium;trifluoromethanesulfonate
CID 139050463
6,7-Diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 139122193
Bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)
CID 139148132
5,6-Diphenylbenzo[c]quinolizin-11-ium;trifluoromethanesulfonate
CID 176430732
5,6-Diethylbenzo[c]quinolizin-11-ium;trifluoromethanesulfonate
CID 176430746
N-ethyl-5,7-difluoro-3-methyl-N-(5-(4-morpholinyl)-3-pyridinyl)-2-(2-pyridinyl)-4-quinolinamine
CID 59631304
4-[4-[5-(Trifluoromethylsulfonylmethyl)-1,6-naphthyridin-7-yl]phenyl]morpholine
CID 70920174

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate?
The IUPAC name of 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate (CID 135005864) is 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate.
What is the SMILES notation for 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate?
The canonical SMILES for 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1cc(N3CCOCC3)ccc21.
What is the InChIKey of 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate?
The InChIKey is NTVDXALIFHYMIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2O.CHF3O3S/c1-2-4-16-14(3-1)7-8-19-13-15(5-6-17(16)19)18-9-11-20-12-10-18;2-1(3,4)8(5,6)7/h1-8,13H,9-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate?
4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate has a molecular weight of 414.41 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate is sourced from PubChem (CID 135005864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).