1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium

C61H62N3+3 — CID 159155519

About 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium

1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium (PubChem CID 159155519) has the molecular formula C61H62N3+3 and a molecular weight of 837.19 g/mol. Its IUPAC name is 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
• PubChem CID: 159155519
• Molecular Formula: C61H62N3+3
• Molecular Weight: 837.19 g/mol
• Exact Mass: 836.49
• IUPAC Name: 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
• SMILES: Cc1ccccc1C(C)(c1cccc(-c2c(C)ccc3ccccc23)c1C)c1cccc[n+]1C.Cc1ccccc1C(C)(c1cccc(-c2cccc[n+]2C)c1C)c1cccc[n+]1C
• InChI: InChI=1S/C33H32N.C28H30N2/c1-23-13-6-9-17-29(23)33(4,31-19-10-11-22-34(31)5)30-18-12-16-27(25(30)3)32-24(2)20-21-26-14-7-8-15-28(26)32;1-21-13-6-7-15-24(21)28(3,27-18-9-11-20-30(27)5)25-16-12-14-23(22(25)2)26-17-8-10-19-29(26)4/h6-22H,1-5H3;6-20H,1-5H3/q+1;+2
• InChIKey: YHACILCZRCGNLM-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 11.64 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.19
LogP ≤ 5	12.58
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 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium?

The IUPAC name of 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium (CID 159155519) is 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium is Cc1ccccc1C(C)(c1cccc(-c2c(C)ccc3ccccc23)c1C)c1cccc[n+]1C.Cc1ccccc1C(C)(c1cccc(-c2cccc[n+]2C)c1C)c1cccc[n+]1C.

What is the InChIKey of 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium?

The InChIKey is YHACILCZRCGNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N.C28H30N2/c1-23-13-6-9-17-29(23)33(4,31-19-10-11-22-34(31)5)30-18-12-16-27(25(30)3)32-24(2)20-21-26-14-7-8-15-28(26)32;1-21-13-6-7-15-24(21)28(3,27-18-9-11-20-30(27)5)25-16-12-14-23(22(25)2)26-17-8-10-19-29(26)4/h6-22H,1-5H3;6-20H,1-5H3/q+1;+2.

What are the key properties of 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium?

1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium has a molecular weight of 837.19 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 159155519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).