1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)

C43H40F6N2O10 — CID 164620503

IUPAC1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H40N2O6.2C2HF3O2/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2;2*3-2(4,5)1(6)7/h8-17,20-24H,18-19H2,1-7H3;2*(H,6,7)/q+2;;/p-2
InChIKeyDOETVAURWIJJCW-UHFFFAOYSA-L
MW858.78 g/mol
LogP5.26
Rot. Bonds11

About 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)

1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) (PubChem CID 164620503) has the molecular formula C43H40F6N2O10 and a molecular weight of 858.78 g/mol. Its IUPAC name is 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)
PubChem CID164620503
Molecular FormulaC43H40F6N2O10
Molecular Weight858.78 g/mol
Exact Mass858.26
IUPAC Name1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H40N2O6.2C2HF3O2/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2;2*3-2(4,5)1(6)7/h8-17,20-24H,18-19H2,1-7H3;2*(H,6,7)/q+2;;/p-2
InChIKeyDOETVAURWIJJCW-UHFFFAOYSA-L
XLogP5.26
TPSA143.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) (CID 164620503) is 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) is COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)?
The InChIKey is DOETVAURWIJJCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H40N2O6.2C2HF3O2/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2;2*3-2(4,5)1(6)7/h8-17,20-24H,18-19H2,1-7H3;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)?
1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) has a molecular weight of 858.78 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 164620503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).