3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide

C42H60N3O4Si+ — CID 59707716

About 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide

3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide (PubChem CID 59707716) has the molecular formula C42H60N3O4Si+ and a molecular weight of 699.04 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide
• PubChem CID: 59707716
• Molecular Formula: C42H60N3O4Si+
• Molecular Weight: 699.04 g/mol
• Exact Mass: 698.43
• IUPAC Name: 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide
• SMILES: CCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCC[Si](OCC)(OCC)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C42H59N3O4Si/c1-9-31-44-36-25-20-18-23-34(36)41(5,6)38(44)27-16-14-13-15-17-28-39-42(7,8)35-24-19-21-26-37(35)45(39)32-29-40(46)43-30-22-33-50(47-10-2,48-11-3)49-12-4/h13-21,23-28H,9-12,22,29-33H2,1-8H3/p+1
• InChIKey: GQPCSLDCHKJCCV-UHFFFAOYSA-O
• XLogP: 8.77
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.04
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide?

The IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide (CID 59707716) is 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide?

The canonical SMILES for 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide is CCC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCC[Si](OCC)(OCC)OCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide?

The InChIKey is GQPCSLDCHKJCCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H59N3O4Si/c1-9-31-44-36-25-20-18-23-34(36)41(5,6)38(44)27-16-14-13-15-17-28-39-42(7,8)35-24-19-21-26-37(35)45(39)32-29-40(46)43-30-22-33-50(47-10-2,48-11-3)49-12-4/h13-21,23-28H,9-12,22,29-33H2,1-8H3/p+1.

What are the key properties of 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide?

3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide has a molecular weight of 699.04 g/mol, XLogP of 8.77, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide is sourced from PubChem (CID 59707716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).