2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C53H64N3O24S5+ — CID 123734784

About 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 123734784) has the molecular formula C53H64N3O24S5+ and a molecular weight of 1287.43 g/mol. Its IUPAC name is 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123734784
• Molecular Formula: C53H64N3O24S5+
• Molecular Weight: 1287.43 g/mol
• Exact Mass: 1286.25
• IUPAC Name: 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: COCCN1C(=CC=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)On3c(O)ccc3O)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/C53H63N3O24S5/c1-52(2)45(9-6-5-7-10-46-53(3,18-8-30-81(60,61)62)51-40-32-36(83(66,67)68)34-44(85(72,73)74)38(40)12-14-42(51)55(46)19-22-75-4)54(41-13-11-37-39(50(41)52)31-35(82(63,64)65)33-43(37)84(69,70)71)20-23-77-25-27-79-29-28-78-26-24-76-21-17-49(59)80-56-47(57)15-16-48(56)58/h5-7,9-16,31-34H,8,17-30H2,1-4H3,(H6-,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1
• InChIKey: HWNSRJDUKNZEMA-UHFFFAOYSA-O
• XLogP: 4.77
• TPSA: 395.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.43
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 123734784) is 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is COCCN1C(=CC=CC=CC2=[N+](CCOCCOCCOCCOCCC(=O)On3c(O)ccc3O)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 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is HWNSRJDUKNZEMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H63N3O24S5/c1-52(2)45(9-6-5-7-10-46-53(3,18-8-30-81(60,61)62)51-40-32-36(83(66,67)68)34-44(85(72,73)74)38(40)12-14-42(51)55(46)19-22-75-4)54(41-13-11-37-39(50(41)52)31-35(82(63,64)65)33-43(37)84(69,70)71)20-23-77-25-27-79-29-28-78-26-24-76-21-17-49(59)80-56-47(57)15-16-48(56)58/h5-7,9-16,31-34H,8,17-30H2,1-4H3,(H6-,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1.

What are the key properties of 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1287.43 g/mol, XLogP of 4.77, 30 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123734784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).