1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid

C41H54N3O15S3+ — CID 147531347

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid (PubChem CID 147531347) has the molecular formula C41H54N3O15S3+ and a molecular weight of 925.09 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 147531347
• Molecular Formula: C41H54N3O15S3+
• Molecular Weight: 925.09 g/mol
• Exact Mass: 924.27
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid
• SMILES: COCC[N+]1=C(C=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C41H53N3O15S3/c1-40(20-7-9-26-60(48,49)50)31-27-29(61(51,52)53)15-17-34(31)43(23-25-58-4)35(40)11-10-12-36-41(2,21-24-57-3)32-28-30(62(54,55)56)14-16-33(32)42(36)22-8-5-6-13-39(47)59-44-37(45)18-19-38(44)46/h10-12,14-17,27-28H,5-9,13,18-26H2,1-4H3,(H2-,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: FNCGXYXOYWDQGX-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 251.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.09
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid (CID 147531347) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid is COCC[N+]1=C(C=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is FNCGXYXOYWDQGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H53N3O15S3/c1-40(20-7-9-26-60(48,49)50)31-27-29(61(51,52)53)15-17-34(31)43(23-25-58-4)35(40)11-10-12-36-41(2,21-24-57-3)32-28-30(62(54,55)56)14-16-33(32)42(36)22-8-5-6-13-39(47)59-44-37(45)18-19-38(44)46/h10-12,14-17,27-28H,5-9,13,18-26H2,1-4H3,(H2-,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 925.09 g/mol, XLogP of 4.66, 22 rotatable bonds, 3 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]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 147531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).