2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium

C41H42N4OS+2 — CID 123573875

About 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium

2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (PubChem CID 123573875) has the molecular formula C41H42N4OS+2 and a molecular weight of 638.88 g/mol. Its IUPAC name is 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
• PubChem CID: 123573875
• Molecular Formula: C41H42N4OS+2
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.31
• IUPAC Name: 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
• SMILES: Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)cn[n+]3C)c2C)[n+]1C
• InChI: InChI=1S/C41H42N4OS/c1-25(2)29-15-11-16-30(26(3)4)39(29)45-24-42-44(8)41(45)31-17-12-19-35(28(31)6)46-37-21-13-18-34(43(37)7)38-27(5)22-23-33-32-14-9-10-20-36(32)47-40(33)38/h9-26H,1-8H3/q+2
• InChIKey: NDAIBNFMLXPZOR-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 34.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?

The IUPAC name of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (CID 123573875) is 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.

What is the SMILES notation for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?

The canonical SMILES for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)cn[n+]3C)c2C)[n+]1C.

What is the InChIKey of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?

The InChIKey is NDAIBNFMLXPZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4OS/c1-25(2)29-15-11-16-30(26(3)4)39(29)45-24-42-44(8)41(45)31-17-12-19-35(28(31)6)46-37-21-13-18-34(43(37)7)38-27(5)22-23-33-32-14-9-10-20-36(32)47-40(33)38/h9-26H,1-8H3/q+2.

What are the key properties of 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?

2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium has a molecular weight of 638.88 g/mol, XLogP of 9.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is sourced from PubChem (CID 123573875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).