2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C38H47BrN2O2 — CID 132938463

About 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 132938463) has the molecular formula C38H47BrN2O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 132938463
• Molecular Formula: C38H47BrN2O2
• Molecular Weight: 643.71 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21
• InChI: InChI=1S/C38H47BrN2O2/c1-7-9-11-15-21-40-31-18-14-13-17-29(31)37(3,4)33(40)24-27-35(42)28(36(27)43)25-34-38(5,6)30-23-26(39)19-20-32(30)41(34)22-16-12-10-8-2/h13-14,17-20,23-25H,7-12,15-16,21-22H2,1-6H3
• InChIKey: QEWHLHJEZBCWQV-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 132938463) is 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

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

The canonical SMILES for 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21.

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

The InChIKey is QEWHLHJEZBCWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrN2O2/c1-7-9-11-15-21-40-31-18-14-13-17-29(31)37(3,4)33(40)24-27-35(42)28(36(27)43)25-34-38(5,6)30-23-26(39)19-20-32(30)41(34)22-16-12-10-8-2/h13-14,17-20,23-25H,7-12,15-16,21-22H2,1-6H3.

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

2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 643.71 g/mol, XLogP of 8.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 132938463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).