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

C49H57N3NaO11S+ — CID 162322034

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

sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 162322034) has the molecular formula C49H57N3NaO11S+ and a molecular weight of 919.06 g/mol. Its IUPAC name is sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 162322034
• Molecular Formula: C49H57N3NaO11S+
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.36
• IUPAC Name: sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)C)C=C(c1ccccc1)O3.[Na+]
• InChI: InChI=1S/C49H57N3O11S.Na/c1-33-32-48(2,3)51(21-22-60-25-26-61-24-23-59-6)41-31-43-38(30-37(33)41)35(27-42(62-43)34-13-9-7-10-14-34)28-44-49(4,5)39-29-36(64(56,57)58)16-17-40(39)50(44)20-12-8-11-15-47(55)63-52-45(53)18-19-46(52)54;/h7,9-10,13-14,16-17,27-32H,8,11-12,15,18-26H2,1-6H3;/q;+1
• InChIKey: USPQUYZUSBHMIK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 164.05 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
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 sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 162322034) is sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate.

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

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

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

The InChIKey is USPQUYZUSBHMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N3O11S.Na/c1-33-32-48(2,3)51(21-22-60-25-26-61-24-23-59-6)41-31-43-38(30-37(33)41)35(27-42(62-43)34-13-9-7-10-14-34)28-44-49(4,5)39-29-36(64(56,57)58)16-17-40(39)50(44)20-12-8-11-15-47(55)63-52-45(53)18-19-46(52)54;/h7,9-10,13-14,16-17,27-32H,8,11-12,15,18-26H2,1-6H3;/q;+1.

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

sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 919.06 g/mol, XLogP of 4.34, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 162322034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).