1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C49H64N3O21S3+ — CID 123480559

About 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 123480559) has the molecular formula C49H64N3O21S3+ and a molecular weight of 1127.25 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• PubChem CID: 123480559
• Molecular Formula: C49H64N3O21S3+
• Molecular Weight: 1127.25 g/mol
• Exact Mass: 1126.32
• IUPAC Name: 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)=C2O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C49H63N3O21S3/c1-48(14-6-28-74(58,59)60)37-29-33(75(61,62)63)9-11-40(37)51(17-19-69-22-23-71-26-27-72-25-24-70-21-20-68-4)41(48)31-35-46(56)36(47(35)57)32-42-49(2,15-18-67-3)38-30-34(76(64,65)66)8-10-39(38)50(42)16-5-7-45(55)73-52-43(53)12-13-44(52)54/h8-11,29-32H,5-7,12-28H2,1-4H3,(H3-,56,57,58,59,60,61,62,63,64,65,66)/p+1
• InChIKey: VPLNZXOHLBCAST-UHFFFAOYSA-O
• XLogP: 3.32
• TPSA: 325.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.25
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The IUPAC name of 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 123480559) is 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

What is the SMILES notation for 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The canonical SMILES for 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is COCCOCCOCCOCCOCC[N+]1=C(C=C2C(=O)C(C=C3N(CCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)=C2O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The InChIKey is VPLNZXOHLBCAST-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H63N3O21S3/c1-48(14-6-28-74(58,59)60)37-29-33(75(61,62)63)9-11-40(37)51(17-19-69-22-23-71-26-27-72-25-24-70-21-20-68-4)41(48)31-35-46(56)36(47(35)57)32-42-49(2,15-18-67-3)38-30-34(76(64,65)66)8-10-39(38)50(42)16-5-7-45(55)73-52-43(53)12-13-44(52)54/h8-11,29-32H,5-7,12-28H2,1-4H3,(H3-,56,57,58,59,60,61,62,63,64,65,66)/p+1.

What are the key properties of 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 1127.25 g/mol, XLogP of 3.32, 31 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[[2-hydroxy-3-[[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 123480559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).