1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium

C25H24NO2+ — CID 167317311

About 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium

1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium (PubChem CID 167317311) has the molecular formula C25H24NO2+ and a molecular weight of 370.47 g/mol. Its IUPAC name is 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium
• PubChem CID: 167317311
• Molecular Formula: C25H24NO2+
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.18
• IUPAC Name: 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium
• SMILES: Cc1ccc(-c2c(C)ccc3oc4c(c23)C(C)(C)c2ccccc2O4)[n+](C)c1
• InChI: InChI=1S/C25H24NO2/c1-15-10-12-18(26(5)14-15)21-16(2)11-13-20-22(21)23-24(28-20)27-19-9-7-6-8-17(19)25(23,3)4/h6-14H,1-5H3/q+1
• InChIKey: YOLOANGRRRCDDO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 26.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	5.97
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 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium?

The IUPAC name of 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium (CID 167317311) is 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium.

What is the SMILES notation for 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium?

The canonical SMILES for 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium is Cc1ccc(-c2c(C)ccc3oc4c(c23)C(C)(C)c2ccccc2O4)[n+](C)c1.

What is the InChIKey of 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium?

The InChIKey is YOLOANGRRRCDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO2/c1-15-10-12-18(26(5)14-15)21-16(2)11-13-20-22(21)23-24(28-20)27-19-9-7-6-8-17(19)25(23,3)4/h6-14H,1-5H3/q+1.

What are the key properties of 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium?

1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium has a molecular weight of 370.47 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-2-(9,11,11-trimethyl-[1]benzofuro[2,3-b]chromen-10-yl)pyridin-1-ium is sourced from PubChem (CID 167317311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).