4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium

C72H96N4+4 — CID 158409899

About 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium (PubChem CID 158409899) has the molecular formula C72H96N4+4 and a molecular weight of 1020.61 g/mol. Its IUPAC name is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
• PubChem CID: 158409899
• Molecular Formula: C72H96N4+4
• Molecular Weight: 1020.61 g/mol
• Exact Mass: 1019.78
• IUPAC Name: 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
• SMILES: Cc1ccccc1-c1cc(C(C)C)c(C(C)C)c[n+]1C.Cc1ccccc1-c1cc(C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C
• InChI: InChI=1S/2C19H26N.2C17H22N/c2*1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4;2*1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3/h2*7-14H,1-6H3;2*6-12H,1-5H3/q4*+1/i13D,14D;;12D
• InChIKey: QWBYIYRNDKPVEO-WWXDLOJKSA-N
• XLogP: 17.30
• TPSA: 15.52 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.61
LogP ≤ 5	17.30
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 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium?

The IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium (CID 158409899) is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium.

What is the SMILES notation for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium?

The canonical SMILES for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium is Cc1ccccc1-c1cc(C(C)C)c(C(C)C)c[n+]1C.Cc1ccccc1-c1cc(C)c(C(C)C)c[n+]1C.[2H]C(C)(C)c1c[n+](C)c(-c2ccccc2C)cc1C.[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C.

What is the InChIKey of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium?

The InChIKey is QWBYIYRNDKPVEO-WWXDLOJKSA-N. The full InChI is InChI=1S/2C19H26N.2C17H22N/c2*1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4;2*1-12(2)16-11-18(5)17(10-14(16)4)15-9-7-6-8-13(15)3/h2*7-14H,1-6H3;2*6-12H,1-5H3/q4*+1/i13D,14D;;12D;.

What are the key properties of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium?

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium has a molecular weight of 1020.61 g/mol, XLogP of 17.30, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium is sourced from PubChem (CID 158409899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).