1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C31H28NO+ — CID 140828026

About 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 140828026) has the molecular formula C31H28NO+ and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
• PubChem CID: 140828026
• Molecular Formula: C31H28NO+
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.22
• IUPAC Name: 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
• SMILES: Cc1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C31H28NO/c1-18(2)21-10-11-25-24(15-21)12-13-32(5)30(25)29-20(4)19(3)14-27-26-16-22-8-6-7-9-23(22)17-28(26)33-31(27)29/h6-18H,1-5H3/q+1
• InChIKey: AZIGLYHDIMGMAR-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	8.12
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-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?

The IUPAC name of 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 140828026) is 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

What is the SMILES notation for 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?

The canonical SMILES for 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is Cc1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C(C)C)cc3cc[n+]2C)c1C.

What is the InChIKey of 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?

The InChIKey is AZIGLYHDIMGMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO/c1-18(2)21-10-11-25-24(15-21)12-13-32(5)30(25)29-20(4)19(3)14-27-26-16-22-8-6-7-9-23(22)17-28(26)33-31(27)29/h6-18H,1-5H3/q+1.

What are the key properties of 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?

1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 430.57 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 140828026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).