2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

C46H57N3O8S — CID 123426948

About 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 123426948) has the molecular formula C46H57N3O8S and a molecular weight of 812.04 g/mol. Its IUPAC name is 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 123426948
• Molecular Formula: C46H57N3O8S
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.39
• IUPAC Name: 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C2=C(CC3=C(C=CC=CC=C4N(CCCCCC(=O)On5c(O)ccc5O)c5ccc(S(=O)(=O)O)cc5C4(C)C)C=C(C(C)(C)C)OC3=C2)C(C)=CC1(C)C
• InChI: InChI=1S/C46H57N3O8S/c1-10-48-37-28-38-34(27-33(37)30(2)29-45(48,6)7)31(25-40(56-38)44(3,4)5)17-13-11-14-18-39-46(8,9)35-26-32(58(53,54)55)20-21-36(35)47(39)24-16-12-15-19-43(52)57-49-41(50)22-23-42(49)51/h11,13-14,17-18,20-23,25-26,28-29,50-51H,10,12,15-16,19,24,27H2,1-9H3,(H,53,54,55)
• InChIKey: TZKNOKUCKNSPLA-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 141.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (CID 123426948) is 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is CCN1C2=C(CC3=C(C=CC=CC=C4N(CCCCCC(=O)On5c(O)ccc5O)c5ccc(S(=O)(=O)O)cc5C4(C)C)C=C(C(C)(C)C)OC3=C2)C(C)=CC1(C)C.

What is the InChIKey of 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is TZKNOKUCKNSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O8S/c1-10-48-37-28-38-34(27-33(37)30(2)29-45(48,6)7)31(25-40(56-38)44(3,4)5)17-13-11-14-18-39-46(8,9)35-26-32(58(53,54)55)20-21-36(35)47(39)24-16-12-15-19-43(52)57-49-41(50)22-23-42(49)51/h11,13-14,17-18,20-23,25-26,28-29,50-51H,10,12,15-16,19,24,27H2,1-9H3,(H,53,54,55).

What are the key properties of 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 812.04 g/mol, XLogP of 9.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-5H-pyrano[3,2-g]quinolin-4-yl)penta-2,4-dienylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 123426948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).