1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C59H74N3O14S+ — CID 123428773

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 123428773) has the molecular formula C59H74N3O14S+ and a molecular weight of 1081.31 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 123428773
• Molecular Formula: C59H74N3O14S+
• Molecular Weight: 1081.31 g/mol
• Exact Mass: 1080.49
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3
• InChI: InChI=1S/C59H73N3O14S/c1-43-42-58(2,3)61(26-27-70-30-31-72-34-35-74-37-36-73-33-32-71-29-28-69-6)51-41-53-48(40-47(43)51)45(38-52(75-53)44-16-10-7-11-17-44)18-12-8-13-19-54-59(4,5)49-39-46(77(66,67)68)21-22-50(49)60(54)25-15-9-14-20-57(65)76-62-55(63)23-24-56(62)64/h7-8,10-13,16-19,21-24,38-42H,9,14-15,20,25-37H2,1-6H3,(H2-,63,64,66,67,68)/p+1
• InChIKey: BQYRQLGHODCZHV-UHFFFAOYSA-O
• XLogP: 9.10
• TPSA: 196.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.31
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 123428773) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is COCCOCCOCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC1=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is BQYRQLGHODCZHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H73N3O14S/c1-43-42-58(2,3)61(26-27-70-30-31-72-34-35-74-37-36-73-33-32-71-29-28-69-6)51-41-53-48(40-47(43)51)45(38-52(75-53)44-16-10-7-11-17-44)18-12-8-13-19-54-59(4,5)49-39-46(77(66,67)68)21-22-50(49)60(54)25-15-9-14-20-57(65)76-62-55(63)23-24-56(62)64/h7-8,10-13,16-19,21-24,38-42H,9,14-15,20,25-37H2,1-6H3,(H2-,63,64,66,67,68)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1081.31 g/mol, XLogP of 9.10, 30 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 123428773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).