2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid

C55H70N3O24S4+ — CID 123903746

About 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid

2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid (PubChem CID 123903746) has the molecular formula C55H70N3O24S4+ and a molecular weight of 1285.43 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid
• PubChem CID: 123903746
• Molecular Formula: C55H70N3O24S4+
• Molecular Weight: 1285.43 g/mol
• Exact Mass: 1284.32
• IUPAC Name: 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOCCOCCOCCC(=O)On3c(O)ccc3O)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/C55H69N3O24S4/c1-54(2)47(56(43-11-9-39-41(52(43)54)33-37(83(62,63)64)35-45(39)85(68,69)70)18-22-78-27-30-80-28-25-76-19-15-51(61)82-58-49(59)13-14-50(58)60)7-6-8-48-55(3,16-20-77-26-29-81-32-31-79-24-23-75-5)53-42-34-38(84(65,66)67)36-46(86(71,72)73)40(42)10-12-44(53)57(48)17-21-74-4/h6-14,33-36H,15-32H2,1-5H3,(H5-,59,60,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: XEEJLQKYMXPRQR-UHFFFAOYSA-O
• XLogP: 4.61
• TPSA: 369.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.43
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid?

The IUPAC name of 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid (CID 123903746) is 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid.

What is the SMILES notation for 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid?

The canonical SMILES for 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid is COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOCCOCCOCCC(=O)On3c(O)ccc3O)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-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid?

The InChIKey is XEEJLQKYMXPRQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H69N3O24S4/c1-54(2)47(56(43-11-9-39-41(52(43)54)33-37(83(62,63)64)35-45(39)85(68,69)70)18-22-78-27-30-80-28-25-76-19-15-51(61)82-58-49(59)13-14-50(58)60)7-6-8-48-55(3,16-20-77-26-29-81-32-31-79-24-23-75-5)53-42-34-38(84(65,66)67)36-46(86(71,72)73)40(42)10-12-44(53)57(48)17-21-74-4/h6-14,33-36H,15-32H2,1-5H3,(H5-,59,60,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.

What are the key properties of 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid?

2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid has a molecular weight of 1285.43 g/mol, XLogP of 4.61, 34 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[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-disulfonic acid is sourced from PubChem (CID 123903746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).