8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate

C16H14F3NO4S2 — CID 163359909

IUPAC8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3cccs3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14NOS.CHF3O3S/c1-16-10-12-11(5-3-6-14(12)17-2)9-13(16)15-7-4-8-18-15;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMEAZLIWENFHOS-UHFFFAOYSA-M
MW405.42 g/mol
LogP3.45
Rot. Bonds2

About 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate

8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate (PubChem CID 163359909) has the molecular formula C16H14F3NO4S2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate
PubChem CID163359909
Molecular FormulaC16H14F3NO4S2
Molecular Weight405.42 g/mol
Exact Mass405.03
IUPAC Name8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3cccs3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H14NOS.CHF3O3S/c1-16-10-12-11(5-3-6-14(12)17-2)9-13(16)15-7-4-8-18-15;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMEAZLIWENFHOS-UHFFFAOYSA-M
XLogP3.45
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxybenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 135005740
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
2-(5-fluoro-2-methoxyphenyl)thiophene
CID 22723462
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 50942709
3,5-dimethoxy-4-thiophen-2-ylbenzoic acid
CID 16768733
3-(2-methoxyphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 86926216
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
7,8-dimethoxy-3-thiophen-2-ylisoquinoline
CID 177380109
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908
2,3-dimethoxy-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]benzamide
CID 16867606
5-fluoro-2-methoxy-N-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 7693532

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate?
The IUPAC name of 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate (CID 163359909) is 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate is COc1cccc2cc(-c3cccs3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate?
The InChIKey is HMEAZLIWENFHOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14NOS.CHF3O3S/c1-16-10-12-11(5-3-6-14(12)17-2)9-13(16)15-7-4-8-18-15;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate?
8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate has a molecular weight of 405.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-3-thiophen-2-ylisoquinolin-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 163359909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).