(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C50H67N3O19S3-2 — CID 140652461

About (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140652461) has the molecular formula C50H67N3O19S3-2 and a molecular weight of 1110.29 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140652461
• Molecular Formula: C50H67N3O19S3-2
• Molecular Weight: 1110.29 g/mol
• Exact Mass: 1109.35
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C50H69N3O19S3/c1-6-51-42-14-12-38(74(60,61)62)35-40(42)49(3,20-8-34-73(57,58)59)44(51)16-10-37(2)11-17-45-50(4,21-23-67-26-27-69-30-31-71-33-32-70-29-28-68-25-24-66-5)41-36-39(75(63,64)65)13-15-43(41)52(45)22-7-9-48(56)72-53-46(54)18-19-47(53)55/h10-17,35-36H,6-9,18-34H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p-2
• InChIKey: IWHUYKPJSSFYFD-UHFFFAOYSA-L
• XLogP: 3.87
• TPSA: 296.91 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.29
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140652461) is (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CCN1/C(=C/C=C(C)/C=C/C2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOCCOCCOC)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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is IWHUYKPJSSFYFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H69N3O19S3/c1-6-51-42-14-12-38(74(60,61)62)35-40(42)49(3,20-8-34-73(57,58)59)44(51)16-10-37(2)11-17-45-50(4,21-23-67-26-27-69-30-31-71-33-32-70-29-28-68-25-24-66-5)41-36-39(75(63,64)65)13-15-43(41)52(45)22-7-9-48(56)72-53-46(54)18-19-47(53)55/h10-17,35-36H,6-9,18-34H2,1-5H3,(H2-,57,58,59,60,61,62,63,64,65)/p-2.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1110.29 g/mol, XLogP of 3.87, 33 rotatable bonds, 0 hydrogen bond donors, and 20 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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140652461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).