6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C110H119N6O+5 — CID 158014538

About 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 158014538) has the molecular formula C110H119N6O+5 and a molecular weight of 1553.28 g/mol. Its IUPAC name is 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• PubChem CID: 158014538
• Molecular Formula: C110H119N6O+5
• Molecular Weight: 1553.28 g/mol
• Exact Mass: 1552.02
• IUPAC Name: 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
• SMILES: Cc1cc(C)c(C)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccccc3cc[n+]2C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2nc(C)ccc23)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)cc(-c2c3ccc(C(C)(C)C)cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C)cc(-c2c3ccccc3cc[n+]2C)c1C
• InChI: InChI=1S/C27H25N2O.C23H28N.C22H26N.2C19H20N/c1-16-13-17(2)25(26-24(16)21-12-11-19(4)28-27(21)30-26)23-14-22(18(3)15-29(23)5)20-9-7-6-8-10-20;1-15-12-16(2)17(3)21(13-15)22-20-9-8-19(23(4,5)6)14-18(20)10-11-24(22)7;1-14(2)18-7-8-20-19(13-18)9-10-23(6)22(20)21-12-15(3)11-16(4)17(21)5;2*1-13-11-14(2)15(3)18(12-13)19-17-8-6-5-7-16(17)9-10-20(19)4/h6-15H,1-5H3;8-14H,1-7H3;7-14H,1-6H3;2*5-12H,1-4H3/q5*+1/i1D3,3D3;2D3;;2D3
• InChIKey: JZKNCBGFYKAYCY-YCAFNDNXSA-N
• XLogP: 25.82
• TPSA: 45.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.28
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The IUPAC name of 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 158014538) is 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

What is the SMILES notation for 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The canonical SMILES for 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3ccccc3cc[n+]2C)c1.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2nc(C)ccc23)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)cc(-c2c3ccc(C(C)(C)C)cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C)cc(-c2c3ccccc3cc[n+]2C)c1C.

What is the InChIKey of 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The InChIKey is JZKNCBGFYKAYCY-YCAFNDNXSA-N. The full InChI is InChI=1S/C27H25N2O.C23H28N.C22H26N.2C19H20N/c1-16-13-17(2)25(26-24(16)21-12-11-19(4)28-27(21)30-26)23-14-22(18(3)15-29(23)5)20-9-7-6-8-10-20;1-15-12-16(2)17(3)21(13-15)22-20-9-8-19(23(4,5)6)14-18(20)10-11-24(22)7;1-14(2)18-7-8-20-19(13-18)9-10-23(6)22(20)21-12-15(3)11-16(4)17(21)5;2*1-13-11-14(2)15(3)18(12-13)19-17-8-6-5-7-16(17)9-10-20(19)4/h6-15H,1-5H3;8-14H,1-7H3;7-14H,1-6H3;2*5-12H,1-4H3/q5*+1/i1D3,3D3;2D3;;2D3;.

What are the key properties of 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 1553.28 g/mol, XLogP of 25.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 158014538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).