(2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C55H65N3O26S5-4 — CID 134508469

About (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

(2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 134508469) has the molecular formula C55H65N3O26S5-4 and a molecular weight of 1344.45 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 134508469
• Molecular Formula: C55H65N3O26S5-4
• Molecular Weight: 1344.45 g/mol
• Exact Mass: 1343.25
• IUPAC Name: (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCN1/C(=C/C=C/C2=[N+](CCOCCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C55H69N3O26S5/c1-54(2)47(7-5-8-48-55(3,16-6-32-85(62,63)64)53-42-34-38(87(68,69)70)36-46(89(74,75)76)40(42)10-12-44(53)57(48)17-20-77-4)56(43-11-9-39-41(52(43)54)33-37(86(65,66)67)35-45(39)88(71,72)73)18-21-79-23-25-81-27-29-83-31-30-82-28-26-80-24-22-78-19-15-51(61)84-58-49(59)13-14-50(58)60/h5,7-12,33-36H,6,13-32H2,1-4H3,(H4-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76)/p-4
• InChIKey: FODLBFKUJZOEBO-UHFFFAOYSA-J
• XLogP: 2.27
• TPSA: 420.54 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.45
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 134508469) is (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCN1/C(=C/C=C/C2=[N+](CCOCCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is FODLBFKUJZOEBO-UHFFFAOYSA-J. The full InChI is InChI=1S/C55H69N3O26S5/c1-54(2)47(7-5-8-48-55(3,16-6-32-85(62,63)64)53-42-34-38(87(68,69)70)36-46(89(74,75)76)40(42)10-12-44(53)57(48)17-20-77-4)56(43-11-9-39-41(52(43)54)33-37(86(65,66)67)35-45(39)88(71,72)73)18-21-79-23-25-81-27-29-83-31-30-82-28-26-80-24-22-78-19-15-51(61)84-58-49(59)13-14-50(58)60/h5,7-12,33-36H,6,13-32H2,1-4H3,(H4-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76)/p-4.

What are the key properties of (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

(2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1344.45 g/mol, XLogP of 2.27, 35 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 134508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).