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

C53H68N3O12S+ — CID 144584026

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

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane (PubChem CID 144584026) has the molecular formula C53H68N3O12S+ and a molecular weight of 971.20 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane
• PubChem CID: 144584026
• Molecular Formula: C53H68N3O12S+
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.45
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane
• SMILES: CC.COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc2C1(C)C)C=C(c1ccccc1)O3
• InChI: InChI=1S/C51H61N3O12S.C2H6/c1-35-34-50(2,3)53(21-22-62-25-26-64-28-27-63-24-23-61-6)43-33-45-40(32-39(35)43)37(29-44(65-45)36-13-9-7-10-14-36)30-46-51(4,5)41-31-38(67(58,59)60)16-17-42(41)52(46)20-12-8-11-15-49(57)66-54-47(55)18-19-48(54)56;1-2/h7,9-10,13-14,16-17,29-34H,8,11-12,15,18-28H2,1-6H3;1-2H3/p+1
• InChIKey: OGDSLHAKTHKJEG-UHFFFAOYSA-O
• XLogP: 8.72
• TPSA: 170.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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': '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-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane (CID 144584026) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane.

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

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane is CC.COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C1=[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-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane?

The InChIKey is OGDSLHAKTHKJEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H61N3O12S.C2H6/c1-35-34-50(2,3)53(21-22-62-25-26-64-28-27-63-24-23-61-6)43-33-45-40(32-39(35)43)37(29-44(65-45)36-13-9-7-10-14-36)30-46-51(4,5)41-31-38(67(58,59)60)16-17-42(41)52(46)20-12-8-11-15-49(57)66-54-47(55)18-19-48(54)56;1-2/h7,9-10,13-14,16-17,29-34H,8,11-12,15,18-28H2,1-6H3;1-2H3/p+1.

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

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane has a molecular weight of 971.20 g/mol, XLogP of 8.72, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;ethane is sourced from PubChem (CID 144584026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).