6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium

C128H145FN5+5 — CID 161354193

About 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium

6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium (PubChem CID 161354193) has the molecular formula C128H145FN5+5 and a molecular weight of 1777.63 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
• PubChem CID: 161354193
• Molecular Formula: C128H145FN5+5
• Molecular Weight: 1777.63 g/mol
• Exact Mass: 1776.18
• IUPAC Name: 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
• SMILES: [2H]c1c(C)[n+](C)c(-c2cc(C)c(F)c(C)c2C)c2cccc(C(C)C)c12.[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C3CC4CCC3C4)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc(C3CC4CCC3C4)cc12.[2H]c1c(C)[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c2cccc(C(C)C)c12.[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(C3CC4CCC3C4)cc12
• InChI: InChI=1S/C27H32N.C27H28N.C26H30N.C25H28N.C23H27FN/c1-16-10-17(2)19(4)25(11-16)27-24-9-8-22(15-23(24)12-18(3)28(27)5)26-14-20-6-7-21(26)13-20;1-18(2)23-12-9-13-25-26(23)17-20(4)28(5)27(25)24-15-14-22(16-19(24)3)21-10-7-6-8-11-21;1-16-5-6-17(2)24(11-16)26-23-10-9-21(15-22(23)12-18(3)27(26)4)25-14-19-7-8-20(25)13-19;1-16-6-4-5-7-22(16)25-23-11-10-20(15-21(23)12-17(2)26(25)3)24-14-18-8-9-19(24)13-18;1-13(2)18-9-8-10-19-21(18)12-15(4)25(7)23(19)20-11-14(3)22(24)17(6)16(20)5/h8-12,15,20-21,26H,6-7,13-14H2,1-5H3;6-18H,1-5H3;5-6,9-12,15,19-20,25H,7-8,13-14H2,1-4H3;4-7,10-12,15,18-19,24H,8-9,13-14H2,1-3H3;8-13H,1-7H3/q5*+1/i12D;17D;3*12D
• InChIKey: SBGVTRMSRRLYIR-OLMKZQTLSA-N
• XLogP: 31.05
• TPSA: 19.40 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1777.63
LogP ≤ 5	31.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?

The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium (CID 161354193) is 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium.

What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?

The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(C)c(F)c(C)c2C)c2cccc(C(C)C)c12.[2H]c1c(C)[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(C3CC4CCC3C4)cc12.[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc(C3CC4CCC3C4)cc12.[2H]c1c(C)[n+](C)c(-c2ccc(-c3ccccc3)cc2C)c2cccc(C(C)C)c12.[2H]c1c(C)[n+](C)c(-c2ccccc2C)c2ccc(C3CC4CCC3C4)cc12.

What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?

The InChIKey is SBGVTRMSRRLYIR-OLMKZQTLSA-N. The full InChI is InChI=1S/C27H32N.C27H28N.C26H30N.C25H28N.C23H27FN/c1-16-10-17(2)19(4)25(11-16)27-24-9-8-22(15-23(24)12-18(3)28(27)5)26-14-20-6-7-21(26)13-20;1-18(2)23-12-9-13-25-26(23)17-20(4)28(5)27(25)24-15-14-22(16-19(24)3)21-10-7-6-8-11-21;1-16-5-6-17(2)24(11-16)26-23-10-9-21(15-22(23)12-18(3)27(26)4)25-14-19-7-8-20(25)13-19;1-16-6-4-5-7-22(16)25-23-11-10-20(15-21(23)12-17(2)26(25)3)24-14-18-8-9-19(24)13-18;1-13(2)18-9-8-10-19-21(18)12-15(4)25(7)23(19)20-11-14(3)22(24)17(6)16(20)5/h8-12,15,20-21,26H,6-7,13-14H2,1-5H3;6-18H,1-5H3;5-6,9-12,15,19-20,25H,7-8,13-14H2,1-4H3;4-7,10-12,15,18-19,24H,8-9,13-14H2,1-3H3;8-13H,1-7H3/q5*+1/i12D;17D;3*12D.

What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium?

6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium has a molecular weight of 1777.63 g/mol, XLogP of 31.05, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-(2-bicyclo[2.2.1]heptanyl)-4-deuterio-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-5-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 161354193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).