(2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid

C76H110N3O30S3+ — CID 121427317

About (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid (PubChem CID 121427317) has the molecular formula C76H110N3O30S3+ and a molecular weight of 1641.91 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid
• PubChem CID: 121427317
• Molecular Formula: C76H110N3O30S3+
• Molecular Weight: 1641.91 g/mol
• Exact Mass: 1640.63
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid
• SMILES: COCCOCCOCCOCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOCCOCCOCCOC)CCC2)C(C)(CCOCCOCCOCCOC)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C76H109N3O30S3/c1-75(24-29-96-40-45-104-52-49-100-36-33-92-3)65-57-63(111(86,87)88)15-17-67(65)77(26-31-98-42-47-106-54-51-102-38-35-94-5)69(75)19-9-59-7-6-8-60(74(59)108-61-11-13-62(14-12-61)110(83,84)85)10-20-70-76(2,25-30-97-41-46-105-53-50-101-37-34-93-4)66-58-64(112(89,90)91)16-18-68(66)78(70)27-32-99-43-48-107-56-55-103-44-39-95-28-23-73(82)109-79-71(80)21-22-72(79)81/h9-20,57-58H,6-8,21-56H2,1-5H3,(H2-,83,84,85,86,87,88,89,90,91)/p+1
• InChIKey: HOQKASKIGJPYOO-UHFFFAOYSA-O
• XLogP: 6.38
• TPSA: 389.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 60
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.91
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid (CID 121427317) is (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid is COCCOCCOCCOCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCOCCOCCOCCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOCCOCCOCCOC)CCC2)C(C)(CCOCCOCCOCCOC)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid?

The InChIKey is HOQKASKIGJPYOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H109N3O30S3/c1-75(24-29-96-40-45-104-52-49-100-36-33-92-3)65-57-63(111(86,87)88)15-17-67(65)77(26-31-98-42-47-106-54-51-102-38-35-94-5)69(75)19-9-59-7-6-8-60(74(59)108-61-11-13-62(14-12-61)110(83,84)85)10-20-70-76(2,25-30-97-41-46-105-53-50-101-37-34-93-4)66-58-64(112(89,90)91)16-18-68(66)78(70)27-32-99-43-48-107-56-55-103-44-39-95-28-23-73(82)109-79-71(80)21-22-72(79)81/h9-20,57-58H,6-8,21-56H2,1-5H3,(H2-,83,84,85,86,87,88,89,90,91)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid has a molecular weight of 1641.91 g/mol, XLogP of 6.38, 60 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 121427317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).