1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

C15H12F3NO4S — CID 135005740

IUPAC1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESCOc1ccc[n+]2ccc3ccccc3c12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H12NO.CHF3O3S/c1-16-13-7-4-9-15-10-8-11-5-2-3-6-12(11)14(13)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBULIGVSRJSEGBF-UHFFFAOYSA-M
MW359.33 g/mol
LogP2.64
Rot. Bonds1

About 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 135005740) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
PubChem CID135005740
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESCOc1ccc[n+]2ccc3ccccc3c12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H12NO.CHF3O3S/c1-16-13-7-4-9-15-10-8-11-5-2-3-6-12(11)14(13)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBULIGVSRJSEGBF-UHFFFAOYSA-M
XLogP2.64
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
10-methoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417455
8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate
CID 163359909
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
1-fluorosulfonyloxynaphthalene
CID 14897549
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
1,1,2,2,3,3-hexafluoro-3-naphthalen-1-yloxypropane-1-sulfonate
CID 59344325
methanol;1-methoxynaphthalene;neptunium
CID 157299455
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10597676

Frequently Asked Questions

What is the IUPAC name of 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (CID 135005740) is 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is COc1ccc[n+]2ccc3ccccc3c12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is BULIGVSRJSEGBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12NO.CHF3O3S/c1-16-13-7-4-9-15-10-8-11-5-2-3-6-12(11)14(13)15;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 359.33 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135005740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).