5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium

C86H100N3+3 — CID 160708706

About 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium

5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium (PubChem CID 160708706) has the molecular formula C86H100N3+3 and a molecular weight of 1176.77 g/mol. Its IUPAC name is 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium
• PubChem CID: 160708706
• Molecular Formula: C86H100N3+3
• Molecular Weight: 1176.77 g/mol
• Exact Mass: 1175.80
• IUPAC Name: 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1ccc(-c2ccc(C3CC4CCC3C4)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)c[n+]1C.[2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CCC2(CCCCC2)CC1
• InChI: InChI=1S/2C30H36N.C26H28N/c2*1-23-8-4-5-9-28(23)29-15-14-27(22-31(29)2)25-12-10-24(11-13-25)26-16-20-30(21-17-26)18-6-3-7-19-30;1-18-5-3-4-6-24(18)26-14-13-23(17-27(26)2)20-9-11-21(12-10-20)25-16-19-7-8-22(25)15-19/h2*4-5,8-15,22,26H,3,6-7,16-21H2,1-2H3;3-6,9-14,17,19,22,25H,7-8,15-16H2,1-2H3/q3*+1/i26D
• InChIKey: FJPQAWOJTNMYEI-FKEOFEBLSA-N
• XLogP: 21.58
• TPSA: 11.64 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.77
LogP ≤ 5	21.58
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-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium?

The IUPAC name of 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium (CID 160708706) is 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium?

The canonical SMILES for 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium is Cc1ccccc1-c1ccc(-c2ccc(C3CC4CCC3C4)cc2)c[n+]1C.Cc1ccccc1-c1ccc(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)c[n+]1C.[2H]C1(c2ccc(-c3ccc(-c4ccccc4C)[n+](C)c3)cc2)CCC2(CCCCC2)CC1.

What is the InChIKey of 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium?

The InChIKey is FJPQAWOJTNMYEI-FKEOFEBLSA-N. The full InChI is InChI=1S/2C30H36N.C26H28N/c2*1-23-8-4-5-9-28(23)29-15-14-27(22-31(29)2)25-12-10-24(11-13-25)26-16-20-30(21-17-26)18-6-3-7-19-30;1-18-5-3-4-6-24(18)26-14-13-23(17-27(26)2)20-9-11-21(12-10-20)25-16-19-7-8-22(25)15-19/h2*4-5,8-15,22,26H,3,6-7,16-21H2,1-2H3;3-6,9-14,17,19,22,25H,7-8,15-16H2,1-2H3/q3*+1/i26D;;.

What are the key properties of 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium?

5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium has a molecular weight of 1176.77 g/mol, XLogP of 21.58, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium is sourced from PubChem (CID 160708706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).