benzo[a]quinolizin-5-ium;trifluoromethanesulfonate

C14H10F3NO3S — CID 135005609

IUPACbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1ccccc21
InChIInChI=1S/C13H10N.CHF3O3S/c1-2-6-12-11(5-1)8-10-14-9-4-3-7-13(12)14;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyDITZJMIQYQOMMB-UHFFFAOYSA-M
MW329.30 g/mol
LogP2.63
Rot. Bonds

About benzo[a]quinolizin-5-ium;trifluoromethanesulfonate

benzo[a]quinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 135005609) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is benzo[a]quinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
PubChem CID135005609
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Namebenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1ccccc21
InChIInChI=1S/C13H10N.CHF3O3S/c1-2-6-12-11(5-1)8-10-14-9-4-3-7-13(12)14;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyDITZJMIQYQOMMB-UHFFFAOYSA-M
XLogP2.63
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Phenanthridine
CID 9189
2-(4-Pyridinyl)quinoline
CID 1481979
3-(Pyridin-4-yl)quinoline
CID 10081720
8,10-Dimethylpyrido[1,2-a]quinolinium
CID 23723898
1-(Difluoromethyl)isoquinoline
CID 68584414
3-(Pyridin-3-yl)quinoline
CID 11701255
Protoberberine
CID 114943
Naphtho[2,1-b]quinolizin-12-ium
CID 3613582
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
6-Methyl-2,3-diphenylquinolizin-5-ium bromide
CID 14009215
Benzo[b]quinolizin-5-ium-8-amine bromide
CID 15509757
7-(2-Fluorophenyl)-1,6-naphthyridine
CID 44142286

Frequently Asked Questions

What is the IUPAC name of benzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of benzo[a]quinolizin-5-ium;trifluoromethanesulfonate (CID 135005609) is benzo[a]quinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for benzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for benzo[a]quinolizin-5-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)cc[n+]1ccccc21.
What is the InChIKey of benzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is DITZJMIQYQOMMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N.CHF3O3S/c1-2-6-12-11(5-1)8-10-14-9-4-3-7-13(12)14;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.
What are the key properties of benzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
benzo[a]quinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]quinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135005609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).