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

C49H55N3O10S — CID 140697287

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-(2-methoxyethoxy)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-methoxyethoxy)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 140697287) has the molecular formula C49H55N3O10S and a molecular weight of 878.06 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-(2-methoxyethoxy)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-methoxyethoxy)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: 140697287
• Molecular Formula: C49H55N3O10S
• Molecular Weight: 878.06 g/mol
• Exact Mass: 877.36
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-(2-methoxyethoxy)ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: COCCOCCN1c2cc3c(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/C49H55N3O10S/c1-33-32-48(2,3)51(24-25-60-27-26-59-6)41-31-43-38(30-37(33)41)35(28-42(61-43)34-14-9-7-10-15-34)16-13-17-44-49(4,5)39-29-36(63(56,57)58)19-20-40(39)50(44)23-12-8-11-18-47(55)62-52-45(53)21-22-46(52)54/h7,9-10,13-17,19-20,28-32H,8,11-12,18,21-27H2,1-6H3
• InChIKey: JQRLFMJBADEVOT-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 154.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.06
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
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': '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-methoxyethoxy)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-methoxyethoxy)ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 140697287) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is COCCOCCN1c2cc3c(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-methoxyethoxy)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 JQRLFMJBADEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O10S/c1-33-32-48(2,3)51(24-25-60-27-26-59-6)41-31-43-38(30-37(33)41)35(28-42(61-43)34-14-9-7-10-15-34)16-13-17-44-49(4,5)39-29-36(63(56,57)58)19-20-40(39)50(44)23-12-8-11-18-47(55)62-52-45(53)21-22-46(52)54/h7,9-10,13-17,19-20,28-32H,8,11-12,18,21-27H2,1-6H3.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[9-[2-(2-methoxyethoxy)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-methoxyethoxy)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 878.06 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 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-[(E,3E)-3-[9-[2-(2-methoxyethoxy)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 140697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).