(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide

C61H98IN3O2 — CID 24895926

About (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide

(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide (PubChem CID 24895926) has the molecular formula C61H98IN3O2 and a molecular weight of 1032.38 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
• PubChem CID: 24895926
• Molecular Formula: C61H98IN3O2
• Molecular Weight: 1032.38 g/mol
• Exact Mass: 1031.67
• IUPAC Name: (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.[I-]
• InChI: InChI=1S/C61H98N3O2.HI/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;/h37-41,44-49,52H,7-36,42-43,50-51H2,1-6H3;1H/q+1;/p-1
• InChIKey: CDSAYKAMOXDWQN-UHFFFAOYSA-M
• XLogP: 16.29
• TPSA: 49.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.38
LogP ≤ 5	16.29
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': 'iodine', '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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide?

The IUPAC name of (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide (CID 24895926) is (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide is CCCCCCCCCCCCCCCCCCCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.[I-].

What is the InChIKey of (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide?

The InChIKey is CDSAYKAMOXDWQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H98N3O2.HI/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;/h37-41,44-49,52H,7-36,42-43,50-51H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide?

(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide has a molecular weight of 1032.38 g/mol, XLogP of 16.29, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide is sourced from PubChem (CID 24895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).