8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one

C38H51N2O+ — CID 158109355

About 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one

8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one (PubChem CID 158109355) has the molecular formula C38H51N2O+ and a molecular weight of 551.84 g/mol. Its IUPAC name is 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one.

Molecular Properties

• Compound Name: 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one
• PubChem CID: 158109355
• Molecular Formula: C38H51N2O+
• Molecular Weight: 551.84 g/mol
• Exact Mass: 551.40
• IUPAC Name: 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)C(C)(C)C)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H51N2O/c1-10-39-31-20-17-16-19-29(31)37(6,7)33(39)21-13-11-14-22-34-38(8,9)30-27-28(2)24-25-32(30)40(34)26-18-12-15-23-35(41)36(3,4)5/h11,13-14,16-17,19-22,24-25,27H,10,12,15,18,23,26H2,1-9H3/q+1
• InChIKey: XICNYMUUBDKIET-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 23.32 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.84
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one?

The IUPAC name of 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one (CID 158109355) is 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one.

What is the SMILES notation for 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one?

The canonical SMILES for 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)C(C)(C)C)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one?

The InChIKey is XICNYMUUBDKIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N2O/c1-10-39-31-20-17-16-19-29(31)37(6,7)33(39)21-13-11-14-22-34-38(8,9)30-27-28(2)24-25-32(30)40(34)26-18-12-15-23-35(41)36(3,4)5/h11,13-14,16-17,19-22,24-25,27H,10,12,15,18,23,26H2,1-9H3/q+1.

What are the key properties of 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one?

8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one has a molecular weight of 551.84 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one is sourced from PubChem (CID 158109355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).