2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

C58H71N2O25S4-3 — CID 157272115

About 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 157272115) has the molecular formula C58H71N2O25S4-3 and a molecular weight of 1324.46 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 157272115
• Molecular Formula: C58H71N2O25S4-3
• Molecular Weight: 1324.46 g/mol
• Exact Mass: 1323.32
• IUPAC Name: 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)OC3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C58H74N2O25S4/c1-57(2)51(7-6-8-52-58(3,16-20-79-26-29-83-32-31-81-24-23-77-5)55-44-36-40(87(67,68)69)38-50(89(73,74)75)42(44)10-12-46(55)60(52)17-21-76-4)59(45-11-9-41-43(54(45)57)35-39(86(64,65)66)37-49(41)88(70,71)72)18-22-80-27-30-84-34-33-82-28-25-78-19-15-53(63)85-56-47(61)13-14-48(56)62/h6-12,35-38,56H,13-34H2,1-5H3,(H3-,64,65,66,67,68,69,70,71,72,73,74,75)/p-3
• InChIKey: AYQXKPJQMVSFAX-UHFFFAOYSA-K
• XLogP: 3.24
• TPSA: 378.56 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (CID 157272115) is 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)OC3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

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

The InChIKey is AYQXKPJQMVSFAX-UHFFFAOYSA-K. The full InChI is InChI=1S/C58H74N2O25S4/c1-57(2)51(7-6-8-52-58(3,16-20-79-26-29-83-32-31-81-24-23-77-5)55-44-36-40(87(67,68)69)38-50(89(73,74)75)42(44)10-12-46(55)60(52)17-21-76-4)59(45-11-9-41-43(54(45)57)35-39(86(64,65)66)37-49(41)88(70,71)72)18-22-80-27-30-84-34-33-82-28-25-78-19-15-53(63)85-56-47(61)13-14-48(56)62/h6-12,35-38,56H,13-34H2,1-5H3,(H3-,64,65,66,67,68,69,70,71,72,73,74,75)/p-3.

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

2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1324.46 g/mol, XLogP of 3.24, 37 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxocyclopentyl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 157272115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).