(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C44H51BrN2O3 — CID 162702940

About (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 162702940) has the molecular formula C44H51BrN2O3 and a molecular weight of 735.81 g/mol. Its IUPAC name is (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 162702940
• Molecular Formula: C44H51BrN2O3
• Molecular Weight: 735.81 g/mol
• Exact Mass: 734.31
• IUPAC Name: (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CC1(C)C(/C=C2/C(=O)C(/C=C3/N(CCCCCCOc4ccccc4)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCCCCBr)c2ccccc21
• InChI: InChI=1S/C44H51BrN2O3/c1-43(2)35-22-12-14-24-37(35)46(27-17-6-5-16-26-45)39(43)30-33-41(48)34(42(33)49)31-40-44(3,4)36-23-13-15-25-38(36)47(40)28-18-7-8-19-29-50-32-20-10-9-11-21-32/h9-15,20-25,30-31H,5-8,16-19,26-29H2,1-4H3
• InChIKey: GKZXBKPUCZQDQX-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.81
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 162702940) is (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CC1(C)C(/C=C2/C(=O)C(/C=C3/N(CCCCCCOc4ccccc4)c4ccccc4C3(C)C)=C2[O-])=[N+](CCCCCCBr)c2ccccc21.

What is the InChIKey of (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is GKZXBKPUCZQDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51BrN2O3/c1-43(2)35-22-12-14-24-37(35)46(27-17-6-5-16-26-45)39(43)30-33-41(48)34(42(33)49)31-40-44(3,4)36-23-13-15-25-38(36)47(40)28-18-7-8-19-29-50-32-20-10-9-11-21-32/h9-15,20-25,30-31H,5-8,16-19,26-29H2,1-4H3.

What are the key properties of (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 735.81 g/mol, XLogP of 9.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 162702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).