4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

C46H38N3O+3 — CID 91016761

About 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 91016761) has the molecular formula C46H38N3O+3 and a molecular weight of 648.83 g/mol. Its IUPAC name is 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

• Compound Name: 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
• PubChem CID: 91016761
• Molecular Formula: C46H38N3O+3
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.30
• IUPAC Name: 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
• SMILES: Cc1ccc(-c2cc3c(cc2C)oc2ccccc23)[n+](CC2[n+]3c(C)cccc3-c3ccccc3C23c2ccccc2-c2cccc(C)[n+]23)c1
• InChI: InChI=1S/C46H38N3O/c1-29-23-24-40(36-26-37-33-15-7-10-22-43(33)50-44(37)25-30(36)2)47(27-29)28-45-46(38-18-8-5-16-34(38)41-20-11-13-31(3)48(41)45)39-19-9-6-17-35(39)42-21-12-14-32(4)49(42)46/h5-27,45H,28H2,1-4H3/q+3
• InChIKey: FEXJHFHRPQJAMO-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 24.78 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	9.04
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 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The IUPAC name of 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (CID 91016761) is 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

What is the SMILES notation for 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The canonical SMILES for 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is Cc1ccc(-c2cc3c(cc2C)oc2ccccc23)[n+](CC2[n+]3c(C)cccc3-c3ccccc3C23c2ccccc2-c2cccc(C)[n+]23)c1.

What is the InChIKey of 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The InChIKey is FEXJHFHRPQJAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N3O/c1-29-23-24-40(36-26-37-33-15-7-10-22-43(33)50-44(37)25-30(36)2)47(27-29)28-45-46(38-18-8-5-16-34(38)41-20-11-13-31(3)48(41)45)39-19-9-6-17-35(39)42-21-12-14-32(4)49(42)46/h5-27,45H,28H2,1-4H3/q+3.

What are the key properties of 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 648.83 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4'-dimethyl-6-[[5-methyl-2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 91016761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).