(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C42H54N3O15S3+ — CID 90396113

About (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90396113) has the molecular formula C42H54N3O15S3+ and a molecular weight of 937.10 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 90396113
• Molecular Formula: C42H54N3O15S3+
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.27
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H53N3O15S3/c1-6-43-34-14-12-30(62(52,53)54)27-32(34)41(3,20-8-26-61(49,50)51)36(43)16-10-29(2)11-17-37-42(4,21-23-59-25-24-58-5)33-28-31(63(55,56)57)13-15-35(33)44(37)22-7-9-40(48)60-45-38(46)18-19-39(45)47/h10-17,27-28H,6-9,18-26H2,1-5H3,(H2-,49,50,51,52,53,54,55,56,57)/p+1
• InChIKey: VTTUWSNXWFCVDU-UHFFFAOYSA-O
• XLogP: 4.83
• TPSA: 251.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.10
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 90396113) is (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is VTTUWSNXWFCVDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H53N3O15S3/c1-6-43-34-14-12-30(62(52,53)54)27-32(34)41(3,20-8-26-61(49,50)51)36(43)16-10-29(2)11-17-37-42(4,21-23-59-25-24-58-5)33-28-31(63(55,56)57)13-15-35(33)44(37)22-7-9-40(48)60-45-38(46)18-19-39(45)47/h10-17,27-28H,6-9,18-26H2,1-5H3,(H2-,49,50,51,52,53,54,55,56,57)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 937.10 g/mol, XLogP of 4.83, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90396113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).