[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium

C49H52Cl4N3O2+ — CID 174087811

About [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium

[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium (PubChem CID 174087811) has the molecular formula C49H52Cl4N3O2+ and a molecular weight of 856.79 g/mol. Its IUPAC name is [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium.

Molecular Properties

• Compound Name: [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
• PubChem CID: 174087811
• Molecular Formula: C49H52Cl4N3O2+
• Molecular Weight: 856.79 g/mol
• Exact Mass: 854.28
• IUPAC Name: [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
• SMILES: COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C49H52Cl4N3O2/c1-48(2)41-31-37(52)17-23-43(41)54(27-7-29-57-5)45(48)25-11-33-9-10-34(47(33)56(39-19-13-35(50)14-20-39)40-21-15-36(51)16-22-40)12-26-46-49(3,4)42-32-38(53)18-24-44(42)55(46)28-8-30-58-6/h11-26,31-32H,7-10,27-30H2,1-6H3/q+1
• InChIKey: AGWWAVOCQQKCMZ-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 27.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.79
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium?

The IUPAC name of [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium (CID 174087811) is [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium.

What is the SMILES notation for [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium?

The canonical SMILES for [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium is COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccc(Cl)cc2)c2ccc(Cl)cc2)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium?

The InChIKey is AGWWAVOCQQKCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52Cl4N3O2/c1-48(2)41-31-37(52)17-23-43(41)54(27-7-29-57-5)45(48)25-11-33-9-10-34(47(33)56(39-19-13-35(50)14-20-39)40-21-15-36(51)16-22-40)12-26-46-49(3,4)42-32-38(53)18-24-44(42)55(46)28-8-30-58-6/h11-26,31-32H,7-10,27-30H2,1-6H3/q+1.

What are the key properties of [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium?

[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium has a molecular weight of 856.79 g/mol, XLogP of 13.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium is sourced from PubChem (CID 174087811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).