8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate

C18H16F3NO4S — CID 163359917

IUPAC8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3ccccc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H16NO.CHF3O3S/c1-18-12-15-14(9-6-10-17(15)19-2)11-16(18)13-7-4-3-5-8-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMQZQAMRYGVLNB-UHFFFAOYSA-M
MW399.39 g/mol
LogP3.39
Rot. Bonds2

About 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate

8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate (PubChem CID 163359917) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate
PubChem CID163359917
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESCOc1cccc2cc(-c3ccccc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H16NO.CHF3O3S/c1-18-12-15-14(9-6-10-17(15)19-2)11-16(18)13-7-4-3-5-8-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHMQZQAMRYGVLNB-UHFFFAOYSA-M
XLogP3.39
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.39
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-phenylisoquinolin-2-ium;trifluoromethanesulfonate?
The IUPAC name of 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate (CID 163359917) is 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate is COc1cccc2cc(-c3ccccc3)[n+](C)cc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate?
The InChIKey is HMQZQAMRYGVLNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16NO.CHF3O3S/c1-18-12-15-14(9-6-10-17(15)19-2)11-16(18)13-7-4-3-5-8-13;2-1(3,4)8(5,6)7/h3-12H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate?
8-methoxy-2-methyl-3-phenylisoquinolin-2-ium;trifluoromethanesulfonate has a molecular weight of 399.39 g/mol, XLogP of 3.39, 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-phenylisoquinolin-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 163359917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).