5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium

C66H76N4+4 — CID 161363850

About 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium

5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium (PubChem CID 161363850) has the molecular formula C66H76N4+4 and a molecular weight of 933.41 g/mol. Its IUPAC name is 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium
• PubChem CID: 161363850
• Molecular Formula: C66H76N4+4
• Molecular Weight: 933.41 g/mol
• Exact Mass: 932.66
• IUPAC Name: 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium
• SMILES: Cc1ccccc1-c1c2c(cc[n+]1C)CCC2.[2H]C1([2H])CCC([2H])([2H])c2c1cc[n+](C)c2-c1ccccc1C.[2H]C1([2H])CCCc2c[n+](C)c(-c3ccccc3C)cc21.[2H]C1([2H])CCc2c[n+](C)c(-c3ccccc3C)cc21
• InChI: InChI=1S/2C17H20N.2C16H18N/c1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-12-6-3-4-9-15(12)16-10-13-7-5-8-14(13)11-17(16)2;1-12-6-3-4-8-14(12)16-15-9-5-7-13(15)10-11-17(16)2/h3,6-7,10-12H,4-5,8-9H2,1-2H3;3,5,7,9,11-12H,4,6,8,10H2,1-2H3;3-4,6,9-11H,5,7-8H2,1-2H3;3-4,6,8,10-11H,5,7,9H2,1-2H3/q4*+1/i8D2;8D2,10D2;7D2
• InChIKey: OMIPKZSLOLMAOD-JVXRLPMUSA-N
• XLogP: 12.68
• TPSA: 15.52 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.41
LogP ≤ 5	12.68
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 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium?

The IUPAC name of 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium (CID 161363850) is 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium.

What is the SMILES notation for 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium?

The canonical SMILES for 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium is Cc1ccccc1-c1c2c(cc[n+]1C)CCC2.[2H]C1([2H])CCC([2H])([2H])c2c1cc[n+](C)c2-c1ccccc1C.[2H]C1([2H])CCCc2c[n+](C)c(-c3ccccc3C)cc21.[2H]C1([2H])CCc2c[n+](C)c(-c3ccccc3C)cc21.

What is the InChIKey of 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium?

The InChIKey is OMIPKZSLOLMAOD-JVXRLPMUSA-N. The full InChI is InChI=1S/2C17H20N.2C16H18N/c1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-12-6-3-4-9-15(12)16-10-13-7-5-8-14(13)11-17(16)2;1-12-6-3-4-8-14(12)16-15-9-5-7-13(15)10-11-17(16)2/h3,6-7,10-12H,4-5,8-9H2,1-2H3;3,5,7,9,11-12H,4,6,8,10H2,1-2H3;3-4,6,9-11H,5,7-8H2,1-2H3;3-4,6,8,10-11H,5,7,9H2,1-2H3/q4*+1/i8D2;8D2,10D2;7D2;.

What are the key properties of 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium?

5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium has a molecular weight of 933.41 g/mol, XLogP of 12.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium is sourced from PubChem (CID 161363850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).