1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium

C30H27N3OS+2 — CID 123846364

About 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium

1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium (PubChem CID 123846364) has the molecular formula C30H27N3OS+2 and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium
• PubChem CID: 123846364
• Molecular Formula: C30H27N3OS+2
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.19
• IUPAC Name: 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium
• SMILES: Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-n3ccc[n+]3C)c2C)[n+]1C
• InChI: InChI=1S/C30H27N3OS/c1-20-16-17-23-22-10-5-6-14-27(22)35-30(23)29(20)25-12-8-15-28(32(25)4)34-26-13-7-11-24(21(26)2)33-19-9-18-31(33)3/h5-19H,1-4H3/q+2
• InChIKey: AYJAUWUMHABKHX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 21.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.57
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 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium?

The IUPAC name of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium (CID 123846364) is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium.

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

The canonical SMILES for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-n3ccc[n+]3C)c2C)[n+]1C.

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

The InChIKey is AYJAUWUMHABKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3OS/c1-20-16-17-23-22-10-5-6-14-27(22)35-30(23)29(20)25-12-8-15-28(32(25)4)34-26-13-7-11-24(21(26)2)33-19-9-18-31(33)3/h5-19H,1-4H3/q+2.

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

1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium has a molecular weight of 477.63 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenoxy]pyridin-1-ium is sourced from PubChem (CID 123846364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).