1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C55H64N3O11S+ — CID 154010107

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 154010107) has the molecular formula C55H64N3O11S+ and a molecular weight of 975.19 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 154010107
• Molecular Formula: C55H64N3O11S+
• Molecular Weight: 975.19 g/mol
• Exact Mass: 974.43
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: COCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3
• InChI: InChI=1S/C55H63N3O11S/c1-39-38-54(2,3)57(28-29-66-32-33-67-31-30-65-6)47-37-49-44(36-43(39)47)41(34-48(68-49)40-18-13-10-14-19-40)20-12-8-7-9-15-21-50-55(4,5)45-35-42(70(62,63)64)23-24-46(45)56(50)27-17-11-16-22-53(61)69-58-51(59)25-26-52(58)60/h7-10,12-15,18-21,23-24,34-38H,11,16-17,22,25-33H2,1-6H3/p+1
• InChIKey: QCTZLVOIGVVIJP-UHFFFAOYSA-O
• XLogP: 9.34
• TPSA: 161.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.19
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 154010107) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is COCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is QCTZLVOIGVVIJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H63N3O11S/c1-39-38-54(2,3)57(28-29-66-32-33-67-31-30-65-6)47-37-49-44(36-43(39)47)41(34-48(68-49)40-18-13-10-14-19-40)20-12-8-7-9-15-21-50-55(4,5)45-35-42(70(62,63)64)23-24-46(45)56(50)27-17-11-16-22-53(61)69-58-51(59)25-26-52(58)60/h7-10,12-15,18-21,23-24,34-38H,11,16-17,22,25-33H2,1-6H3/p+1.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 975.19 g/mol, XLogP of 9.34, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[7-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 154010107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).