(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide

C61H99BrN2 — CID 131637555

About (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide (PubChem CID 131637555) has the molecular formula C61H99BrN2 and a molecular weight of 940.38 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
• PubChem CID: 131637555
• Molecular Formula: C61H99BrN2
• Molecular Weight: 940.38 g/mol
• Exact Mass: 938.70
• IUPAC Name: (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
• SMILES: CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
• InChI: InChI=1S/C61H99N2.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;1H/q+1;/p-1
• InChIKey: OQYCAHZEMMBDEG-UHFFFAOYSA-M
• XLogP: 16.38
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.38
LogP ≤ 5	16.38
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 (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide?

The IUPAC name of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide (CID 131637555) is (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide is CCCCCCCCCCCCCCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].

What is the InChIKey of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide?

The InChIKey is OQYCAHZEMMBDEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H99N2.BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide?

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide has a molecular weight of 940.38 g/mol, XLogP of 16.38, 37 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide is sourced from PubChem (CID 131637555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).