2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium

C38H34N2OS+2 — CID 123865347

About 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium

2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium (PubChem CID 123865347) has the molecular formula C38H34N2OS+2 and a molecular weight of 566.77 g/mol. Its IUPAC name is 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium
• PubChem CID: 123865347
• Molecular Formula: C38H34N2OS+2
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium
• SMILES: Cc1ccccc1Oc1c2ccccc2cc(CCc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
• InChI: InChI=1S/C38H34N2OS/c1-25-12-5-9-18-34(25)41-38-30-15-7-6-13-27(30)24-29(40(38)4)22-21-28-14-11-17-33(39(28)3)36-26(2)20-23-32-31-16-8-10-19-35(31)42-37(32)36/h5-20,23-24H,21-22H2,1-4H3/q+2
• InChIKey: AHYVCQMHZNLQMJ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 16.99 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium?

The IUPAC name of 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium (CID 123865347) is 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium.

What is the SMILES notation for 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium?

The canonical SMILES for 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium is Cc1ccccc1Oc1c2ccccc2cc(CCc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.

What is the InChIKey of 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium?

The InChIKey is AHYVCQMHZNLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2OS/c1-25-12-5-9-18-34(25)41-38-30-15-7-6-13-27(30)24-29(40(38)4)22-21-28-14-11-17-33(39(28)3)36-26(2)20-23-32-31-16-8-10-19-35(31)42-37(32)36/h5-20,23-24H,21-22H2,1-4H3/q+2.

What are the key properties of 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium?

2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium has a molecular weight of 566.77 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]ethyl]-1-(2-methylphenoxy)isoquinolin-2-ium is sourced from PubChem (CID 123865347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).