1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride

C39H37ClF7NO4 — CID 87622626

About 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride (PubChem CID 87622626) has the molecular formula C39H37ClF7NO4 and a molecular weight of 752.17 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
• PubChem CID: 87622626
• Molecular Formula: C39H37ClF7NO4
• Molecular Weight: 752.17 g/mol
• Exact Mass: 751.23
• IUPAC Name: 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride
• SMILES: COc1cc2cc[n+](Cc3cccc(OC)c3OCc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-]
• InChI: InChI=1S/C39H37F7NO4.ClH/c1-38(2,3)25-13-10-22(11-14-25)12-15-28-26-19-31(50-6)30(49-5)18-23(26)16-17-47(28)20-24-8-7-9-29(48-4)37(24)51-21-27-33(40)35(42)32(39(44,45)46)36(43)34(27)41;/h7-11,13-14,16-19H,12,15,20-21H2,1-6H3;1H/q+1;/p-1
• InChIKey: TUCGLPMSKPXKLB-UHFFFAOYSA-M
• XLogP: 6.44
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.17
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride?

The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride (CID 87622626) is 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride.

What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride?

The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride is COc1cc2cc[n+](Cc3cccc(OC)c3OCc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c(CCc3ccc(C(C)(C)C)cc3)c2cc1OC.[Cl-].

What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride?

The InChIKey is TUCGLPMSKPXKLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H37F7NO4.ClH/c1-38(2,3)25-13-10-22(11-14-25)12-15-28-26-19-31(50-6)30(49-5)18-23(26)16-17-47(28)20-24-8-7-9-29(48-4)37(24)51-21-27-33(40)35(42)32(39(44,45)46)36(43)34(27)41;/h7-11,13-14,16-19H,12,15,20-21H2,1-6H3;1H/q+1;/p-1.

What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride?

1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride has a molecular weight of 752.17 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[3-methoxy-2-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]isoquinolin-2-ium chloride is sourced from PubChem (CID 87622626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).