4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

C50H55Br2N2O4+ — CID 163801963

About 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 163801963) has the molecular formula C50H55Br2N2O4+ and a molecular weight of 907.81 g/mol. Its IUPAC name is 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 163801963
• Molecular Formula: C50H55Br2N2O4+
• Molecular Weight: 907.81 g/mol
• Exact Mass: 905.25
• IUPAC Name: 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CC1(C)C(=CC2=C(O)C(=CC3=[N+](CCCCCCOc4cc(Br)cc(Br)c4)c4ccccc4C3(C)C)C2=O)N(CCCCCCOc2ccccc2)c2ccccc21
• InChI: InChI=1S/C50H54Br2N2O4/c1-49(2)41-22-12-14-24-43(41)53(26-16-5-7-18-28-57-37-20-10-9-11-21-37)45(49)33-39-47(55)40(48(39)56)34-46-50(3,4)42-23-13-15-25-44(42)54(46)27-17-6-8-19-29-58-38-31-35(51)30-36(52)32-38/h9-15,20-25,30-34H,5-8,16-19,26-29H2,1-4H3/p+1
• InChIKey: LAIVNRYREBSKAT-UHFFFAOYSA-O
• XLogP: 12.87
• TPSA: 62.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.81
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (CID 163801963) is 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is CC1(C)C(=CC2=C(O)C(=CC3=[N+](CCCCCCOc4cc(Br)cc(Br)c4)c4ccccc4C3(C)C)C2=O)N(CCCCCCOc2ccccc2)c2ccccc21.

What is the InChIKey of 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is LAIVNRYREBSKAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H54Br2N2O4/c1-49(2)41-22-12-14-24-43(41)53(26-16-5-7-18-28-57-37-20-10-9-11-21-37)45(49)33-39-47(55)40(48(39)56)34-46-50(3,4)42-23-13-15-25-44(42)54(46)27-17-6-8-19-29-58-38-31-35(51)30-36(52)32-38/h9-15,20-25,30-34H,5-8,16-19,26-29H2,1-4H3/p+1.

What are the key properties of 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?

4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 907.81 g/mol, XLogP of 12.87, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 163801963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).