1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate

C41H43F3N2O8 — CID 164612632

IUPAC1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)ccc3OC)cc1)N(C)CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H43N2O6.C2HF3O2/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;3-2(4,5)1(6)7/h8-13,15,17,20-24,32H,14,16,18-19H2,1-7H3;(H,6,7)/q+1;/p-1/t32-;/m1./s1
InChIKeyQCWZXCCNXWAKMW-RYWNGCACSA-M
MW748.80 g/mol
LogP6.16
Rot. Bonds11

About 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate

1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate (PubChem CID 164612632) has the molecular formula C41H43F3N2O8 and a molecular weight of 748.80 g/mol. Its IUPAC name is 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate
PubChem CID164612632
Molecular FormulaC41H43F3N2O8
Molecular Weight748.80 g/mol
Exact Mass748.30
IUPAC Name1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)ccc3OC)cc1)N(C)CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C39H43N2O6.C2HF3O2/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;3-2(4,5)1(6)7/h8-13,15,17,20-24,32H,14,16,18-19H2,1-7H3;(H,6,7)/q+1;/p-1/t32-;/m1./s1
InChIKeyQCWZXCCNXWAKMW-RYWNGCACSA-M
XLogP6.16
TPSA102.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate (CID 164612632) is 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate is COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(Cc4c5cc(OC)c(OC)cc5cc[n+]4C)ccc3OC)cc1)N(C)CC2.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate?
The InChIKey is QCWZXCCNXWAKMW-RYWNGCACSA-M. The full InChI is InChI=1S/C39H43N2O6.C2HF3O2/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;3-2(4,5)1(6)7/h8-13,15,17,20-24,32H,14,16,18-19H2,1-7H3;(H,6,7)/q+1;/p-1/t32-;/m1./s1.
What are the key properties of 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate?
1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate has a molecular weight of 748.80 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 164612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).