3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium

C37H40N2+2 — CID 139351576

About 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium

3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium (PubChem CID 139351576) has the molecular formula C37H40N2+2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium
• PubChem CID: 139351576
• Molecular Formula: C37H40N2+2
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.32
• IUPAC Name: 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium
• SMILES: Cc1cc(C)c(CC[n+]2ccc(-c3ccc(-c4cc[n+](CCc5ccccc5)cc4C)cc3)c(C)c2)c(C)c1
• InChI: InChI=1S/C37H40N2/c1-27-23-28(2)35(29(3)24-27)16-20-39-22-18-37(31(5)26-39)34-13-11-33(12-14-34)36-17-21-38(25-30(36)4)19-15-32-9-7-6-8-10-32/h6-14,17-18,21-26H,15-16,19-20H2,1-5H3/q+2
• InChIKey: WIKDNHQOKGLGMI-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 7.76 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	7.62
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 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium?

The IUPAC name of 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium (CID 139351576) is 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium.

What is the SMILES notation for 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium?

The canonical SMILES for 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium is Cc1cc(C)c(CC[n+]2ccc(-c3ccc(-c4cc[n+](CCc5ccccc5)cc4C)cc3)c(C)c2)c(C)c1.

What is the InChIKey of 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium?

The InChIKey is WIKDNHQOKGLGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2/c1-27-23-28(2)35(29(3)24-27)16-20-39-22-18-37(31(5)26-39)34-13-11-33(12-14-34)36-17-21-38(25-30(36)4)19-15-32-9-7-6-8-10-32/h6-14,17-18,21-26H,15-16,19-20H2,1-5H3/q+2.

What are the key properties of 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium?

3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium has a molecular weight of 512.74 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium is sourced from PubChem (CID 139351576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).