1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

C29H34NO+ — CID 176822804

About 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium

1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (PubChem CID 176822804) has the molecular formula C29H34NO+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
• PubChem CID: 176822804
• Molecular Formula: C29H34NO+
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.26
• IUPAC Name: 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)[n+](C)cc1C
• InChI: InChI=1S/C29H34NO/c1-17-9-10-20-21-11-12-22-25(29(6,7)14-13-28(22,4)5)27(21)31-26(20)24(17)23-15-18(2)19(3)16-30(23)8/h9-12,15-16H,13-14H2,1-8H3/q+1
• InChIKey: KOFAEDJQOMAWFM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The IUPAC name of 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium (CID 176822804) is 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium.

What is the SMILES notation for 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The canonical SMILES for 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is Cc1cc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C)(C)CCC4(C)C)[n+](C)cc1C.

What is the InChIKey of 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

The InChIKey is KOFAEDJQOMAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO/c1-17-9-10-20-21-11-12-22-25(29(6,7)14-13-28(22,4)5)27(21)31-26(20)24(17)23-15-18(2)19(3)16-30(23)8/h9-12,15-16H,13-14H2,1-8H3/q+1.

What are the key properties of 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium?

1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium has a molecular weight of 412.60 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium is sourced from PubChem (CID 176822804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).