(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole

C31H35Cl2N2+ — CID 169309039

About (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole

(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 169309039) has the molecular formula C31H35Cl2N2+ and a molecular weight of 506.54 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 169309039
• Molecular Formula: C31H35Cl2N2+
• Molecular Weight: 506.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C31H35Cl2N2/c1-7-34-26-18-16-22(32)20-24(26)30(3,4)28(34)14-12-10-9-11-13-15-29-31(5,6)25-21-23(33)17-19-27(25)35(29)8-2/h9-21H,7-8H2,1-6H3/q+1
• InChIKey: JPBIPFOPVNPZAY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole (CID 169309039) is (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole.

What is the SMILES notation for (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole?

The canonical SMILES for (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole?

The InChIKey is JPBIPFOPVNPZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N2/c1-7-34-26-18-16-22(32)20-24(26)30(3,4)28(34)14-12-10-9-11-13-15-29-31(5,6)25-21-23(33)17-19-27(25)35(29)8-2/h9-21H,7-8H2,1-6H3/q+1.

What are the key properties of (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole?

(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 506.54 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 169309039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).