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

C42H43N3OS+2 — CID 123389613

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

2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (PubChem CID 123389613) has the molecular formula C42H43N3OS+2 and a molecular weight of 637.89 g/mol. Its IUPAC name is 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
• PubChem CID: 123389613
• Molecular Formula: C42H43N3OS+2
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.31
• IUPAC Name: 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
• SMILES: Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3cn(-c4c(C(C)C)cccc4C(C)C)c[n+]3C)c2C)[n+]1C
• InChI: InChI=1S/C42H43N3OS/c1-26(2)30-15-11-16-31(27(3)4)41(30)45-24-36(43(7)25-45)32-17-12-19-37(29(32)6)46-39-21-13-18-35(44(39)8)40-28(5)22-23-34-33-14-9-10-20-38(33)47-42(34)40/h9-27H,1-8H3/q+2
• InChIKey: ZLGQPAPUSUXKBD-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 21.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (CID 123389613) is 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.

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

The canonical SMILES for 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3cn(-c4c(C(C)C)cccc4C(C)C)c[n+]3C)c2C)[n+]1C.

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

The InChIKey is ZLGQPAPUSUXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3OS/c1-26(2)30-15-11-16-31(27(3)4)41(30)45-24-36(43(7)25-45)32-17-12-19-37(29(32)6)46-39-21-13-18-35(44(39)8)40-28(5)22-23-34-33-14-9-10-20-38(33)47-42(34)40/h9-27H,1-8H3/q+2.

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

2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium has a molecular weight of 637.89 g/mol, XLogP of 10.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is sourced from PubChem (CID 123389613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).