1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C53H63N3O12S — CID 140697336

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 140697336) has the molecular formula C53H63N3O12S and a molecular weight of 966.16 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 140697336
• Molecular Formula: C53H63N3O12S
• Molecular Weight: 966.16 g/mol
• Exact Mass: 965.41
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)/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/C53H63N3O12S/c1-37-36-52(2,3)55(24-25-64-28-29-66-31-30-65-27-26-63-6)45-35-47-42(34-41(37)45)39(32-46(67-47)38-14-9-7-10-15-38)16-13-17-48-53(4,5)43-33-40(69(60,61)62)19-20-44(43)54(48)23-12-8-11-18-51(59)68-56-49(57)21-22-50(56)58/h7,9-10,13-17,19-20,32-36H,8,11-12,18,21-31H2,1-6H3
• InChIKey: JFCXERNEMVGERB-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 173.28 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.16
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 140697336) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

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

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is COCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)/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,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is JFCXERNEMVGERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N3O12S/c1-37-36-52(2,3)55(24-25-64-28-29-66-31-30-65-27-26-63-6)45-35-47-42(34-41(37)45)39(32-46(67-47)38-14-9-7-10-15-38)16-13-17-48-53(4,5)43-33-40(69(60,61)62)19-20-44(43)54(48)23-12-8-11-18-51(59)68-56-49(57)21-22-50(56)58/h7,9-10,13-17,19-20,32-36H,8,11-12,18,21-31H2,1-6H3.

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

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 966.16 g/mol, XLogP of 7.91, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 140697336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).