8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate

C19H18F3NO4S — CID 163359930

IUPAC8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3ccc(C)cc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H18NO.CHF3O3S/c1-13-7-9-14(10-8-13)17-11-15-5-4-6-18(20-3)16(15)12-19(17)2;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXPPDOKAQFOCNHL-UHFFFAOYSA-M
MW413.42 g/mol
LogP3.70
Rot. Bonds2

About 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate

8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate (PubChem CID 163359930) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate
PubChem CID163359930
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3ccc(C)cc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H18NO.CHF3O3S/c1-13-7-9-14(10-8-13)17-11-15-5-4-6-18(20-3)16(15)12-19(17)2;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXPPDOKAQFOCNHL-UHFFFAOYSA-M
XLogP3.70
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate?
The IUPAC name of 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate (CID 163359930) is 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate is COc1cccc2cc(-c3ccc(C)cc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate?
The InChIKey is XPPDOKAQFOCNHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO.CHF3O3S/c1-13-7-9-14(10-8-13)17-11-15-5-4-6-18(20-3)16(15)12-19(17)2;2-1(3,4)8(5,6)7/h4-12H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate?
8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate has a molecular weight of 413.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-3-(4-methylphenyl)isoquinolin-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 163359930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).