2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole

C34H45N2+ — CID 123469576

About 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole

2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole (PubChem CID 123469576) has the molecular formula C34H45N2+ and a molecular weight of 481.75 g/mol. Its IUPAC name is 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
• PubChem CID: 123469576
• Molecular Formula: C34H45N2+
• Molecular Weight: 481.75 g/mol
• Exact Mass: 481.36
• IUPAC Name: 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
• SMILES: CCCCCCN1C(=CC=CC=CC2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C34H45N2/c1-7-9-10-18-26-36-30-22-17-15-20-28(30)34(5,6)32(36)24-13-11-12-23-31-33(3,4)27-19-14-16-21-29(27)35(31)25-8-2/h11-17,19-24H,7-10,18,25-26H2,1-6H3/q+1
• InChIKey: SMELXCUZDBGSAY-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.75
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole?

The IUPAC name of 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole (CID 123469576) is 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole.

What is the SMILES notation for 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole?

The canonical SMILES for 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole is CCCCCCN1C(=CC=CC=CC2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole?

The InChIKey is SMELXCUZDBGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N2/c1-7-9-10-18-26-36-30-22-17-15-20-28(30)34(5,6)32(36)24-13-11-12-23-31-33(3,4)27-19-14-16-21-29(27)35(31)25-8-2/h11-17,19-24H,7-10,18,25-26H2,1-6H3/q+1.

What are the key properties of 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole?

2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole has a molecular weight of 481.75 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole is sourced from PubChem (CID 123469576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).