3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium

C108H105N5+4 — CID 161452940

About 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium

3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium (PubChem CID 161452940) has the molecular formula C108H105N5+4 and a molecular weight of 1481.11 g/mol. Its IUPAC name is 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium
• PubChem CID: 161452940
• Molecular Formula: C108H105N5+4
• Molecular Weight: 1481.11 g/mol
• Exact Mass: 1479.89
• IUPAC Name: 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium
• SMILES: Cc1ccc(-c2cccnc2)cc1-c1c2ccc(-c3ccccc3)cc2cc(C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C([2H])(C)C([2H])([2H])[2H])cc(C)c2C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C([2H])(C)C)cc(C)c2C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C)cc(C)c2C)[n+]1C
• InChI: InChI=1S/C29H25N2.2C27H28N.C25H24N/c1-20-11-12-24(25-10-7-15-30-19-25)18-28(20)29-27-14-13-23(22-8-5-4-6-9-22)17-26(27)16-21(2)31(29)3;2*1-18(2)24-15-19(3)20(4)26(17-24)27-25-12-11-22(21-9-7-6-8-10-21)16-23(25)13-14-28(27)5;1-17-14-18(2)19(3)24(15-17)25-23-11-10-21(20-8-6-5-7-9-20)16-22(23)12-13-26(25)4/h4-19H,1-3H3;2*6-18H,1-5H3;5-16H,1-4H3/q4*+1/i;1D3,14D,18D;14D,18D;13D
• InChIKey: CHZCWVMPJZDQOW-HYUBAYBHSA-N
• XLogP: 26.08
• TPSA: 28.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1481.11
LogP ≤ 5	26.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium?

The IUPAC name of 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium (CID 161452940) is 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium.

What is the SMILES notation for 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium?

The canonical SMILES for 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium is Cc1ccc(-c2cccnc2)cc1-c1c2ccc(-c3ccccc3)cc2cc(C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C([2H])(C)C([2H])([2H])[2H])cc(C)c2C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C([2H])(C)C)cc(C)c2C)[n+]1C.[2H]c1cc2cc(-c3ccccc3)ccc2c(-c2cc(C)cc(C)c2C)[n+]1C.

What is the InChIKey of 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium?

The InChIKey is CHZCWVMPJZDQOW-HYUBAYBHSA-N. The full InChI is InChI=1S/C29H25N2.2C27H28N.C25H24N/c1-20-11-12-24(25-10-7-15-30-19-25)18-28(20)29-27-14-13-23(22-8-5-4-6-9-22)17-26(27)16-21(2)31(29)3;2*1-18(2)24-15-19(3)20(4)26(17-24)27-25-12-11-22(21-9-7-6-8-10-21)16-23(25)13-14-28(27)5;1-17-14-18(2)19(3)24(15-17)25-23-11-10-21(20-8-6-5-7-9-20)16-22(23)12-13-26(25)4/h4-19H,1-3H3;2*6-18H,1-5H3;5-16H,1-4H3/q4*+1/i;1D3,14D,18D;14D,18D;13D.

What are the key properties of 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium?

3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium has a molecular weight of 1481.11 g/mol, XLogP of 26.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methyl-6-phenylisoquinolin-2-ium;3-deuterio-2-methyl-6-phenyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)-6-phenylisoquinolin-2-ium is sourced from PubChem (CID 161452940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).