9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline

C30H31N2O+ — CID 176822477

About 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline

9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline (PubChem CID 176822477) has the molecular formula C30H31N2O+ and a molecular weight of 435.59 g/mol. Its IUPAC name is 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 176822477
• Molecular Formula: C30H31N2O+
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.24
• IUPAC Name: 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
• SMILES: Cc1ccc2c(oc3c4ccccc4ncc23)c1-c1c2c(cc[n+]1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C30H31N2O/c1-18-11-12-19-21-17-31-23-10-8-7-9-20(23)27(21)33-28(19)24(18)26-25-22(13-16-32(26)6)29(2,3)14-15-30(25,4)5/h7-13,16-17H,14-15H2,1-6H3/q+1
• InChIKey: BSNGFNCRDACPLM-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	7.28
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 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline (CID 176822477) is 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline is Cc1ccc2c(oc3c4ccccc4ncc23)c1-c1c2c(cc[n+]1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline?

The InChIKey is BSNGFNCRDACPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2O/c1-18-11-12-19-21-17-31-23-10-8-7-9-20(23)27(21)33-28(19)24(18)26-25-22(13-16-32(26)6)29(2,3)14-15-30(25,4)5/h7-13,16-17H,14-15H2,1-6H3/q+1.

What are the key properties of 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline?

9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline has a molecular weight of 435.59 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 176822477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).