[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C51H56N3O4+ — CID 58996005

About [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 58996005) has the molecular formula C51H56N3O4+ and a molecular weight of 775.03 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

• Compound Name: [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• PubChem CID: 58996005
• Molecular Formula: C51H56N3O4+
• Molecular Weight: 775.03 g/mol
• Exact Mass: 774.43
• IUPAC Name: [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
• SMILES: COC(=O)CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C51H56N3O4/c1-35-19-25-43-41(33-35)50(3,4)45(52(43)31-29-47(55)57-7)27-23-37-21-22-38(49(37)54(39-15-11-9-12-16-39)40-17-13-10-14-18-40)24-28-46-51(5,6)42-34-36(2)20-26-44(42)53(46)32-30-48(56)58-8/h9-20,23-28,33-34H,21-22,29-32H2,1-8H3/q+1
• InChIKey: TZAUSDFXUYKQDF-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 62.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.03
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', '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,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 58996005) is [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COC(=O)CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCC(=O)OC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

The InChIKey is TZAUSDFXUYKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N3O4/c1-35-19-25-43-41(33-35)50(3,4)45(52(43)31-29-47(55)57-7)27-23-37-21-22-38(49(37)54(39-15-11-9-12-16-39)40-17-13-10-14-18-40)24-28-46-51(5,6)42-34-36(2)20-26-44(42)53(46)32-30-48(56)58-8/h9-20,23-28,33-34H,21-22,29-32H2,1-8H3/q+1.

What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?

[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 775.03 g/mol, XLogP of 10.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 58996005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).