(4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C54H59N3O6 — CID 139261517

About (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261517) has the molecular formula C54H59N3O6 and a molecular weight of 846.08 g/mol. Its IUPAC name is (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 139261517
• Molecular Formula: C54H59N3O6
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.44
• IUPAC Name: (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CCCC)c4ccc(C5=C([O-])/C(=C\C6=[N+](CCCC)c7ccc(C(=O)O)cc7C6(C)C)C5=O)cc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C54H59N3O6/c1-10-13-24-55-40-19-17-16-18-37(40)52(4,5)43(55)29-34-47(58)35(48(34)59)30-44-53(6,7)38-27-32(20-22-41(38)56(44)25-14-11-2)46-49(60)36(50(46)61)31-45-54(8,9)39-28-33(51(62)63)21-23-42(39)57(45)26-15-12-3/h16-23,27-31H,10-15,24-26H2,1-9H3,(H-2,58,59,60,61,62,63)
• InChIKey: WPPFRSVNKBYAFB-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261517) is (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCN1/C(=C/C2=C([O-])/C(=C\C3=[N+](CCCC)c4ccc(C5=C([O-])/C(=C\C6=[N+](CCCC)c7ccc(C(=O)O)cc7C6(C)C)C5=O)cc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is WPPFRSVNKBYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59N3O6/c1-10-13-24-55-40-19-17-16-18-37(40)52(4,5)43(55)29-34-47(58)35(48(34)59)30-44-53(6,7)38-27-32(20-22-41(38)56(44)25-14-11-2)46-49(60)36(50(46)61)31-45-54(8,9)39-28-33(51(62)63)21-23-42(39)57(45)26-15-12-3/h16-23,27-31H,10-15,24-26H2,1-9H3,(H-2,58,59,60,61,62,63).

What are the key properties of (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

(4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 846.08 g/mol, XLogP of 8.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).