2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole

C61H54N3O2+ — CID 137146717

About 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole

2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole (PubChem CID 137146717) has the molecular formula C61H54N3O2+ and a molecular weight of 861.12 g/mol. Its IUPAC name is 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole.

Molecular Properties

• Compound Name: 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole
• PubChem CID: 137146717
• Molecular Formula: C61H54N3O2+
• Molecular Weight: 861.12 g/mol
• Exact Mass: 860.42
• IUPAC Name: 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C61H54N3O2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-33-35-42-50-62-56-45-41-40-44-54(56)60(3,4)58(62)46-38-37-39-47-59-61(5,6)55-52-53(64(65)66)48-49-57(55)63(59)51-43-36-34-31-29-20-18-16-14-12-10-8-2/h1,37-41,44-49,52H,8,10,12,14,16,18,20,29,31,34,36,43,51H2,2-6H3/q+1
• InChIKey: GMYGMMJYRFFCBB-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.12
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole?

The IUPAC name of 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole (CID 137146717) is 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole.

What is the SMILES notation for 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole?

The canonical SMILES for 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole?

The InChIKey is GMYGMMJYRFFCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N3O2/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-33-35-42-50-62-56-45-41-40-44-54(56)60(3,4)58(62)46-38-37-39-47-59-61(5,6)55-52-53(64(65)66)48-49-57(55)63(59)51-43-36-34-31-29-20-18-16-14-12-10-8-2/h1,37-41,44-49,52H,8,10,12,14,16,18,20,29,31,34,36,43,51H2,2-6H3/q+1.

What are the key properties of 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole?

2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole has a molecular weight of 861.12 g/mol, XLogP of 11.09, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole is sourced from PubChem (CID 137146717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).