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

C47H52N3O17S4+ — CID 123259653

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

3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 123259653) has the molecular formula C47H52N3O17S4+ and a molecular weight of 1059.20 g/mol. Its IUPAC name is 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123259653
• Molecular Formula: C47H52N3O17S4+
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.22
• IUPAC Name: 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C47H51N3O17S4/c1-6-48-35-18-16-31-33(25-29(68(54,55)56)27-37(31)70(60,61)62)44(35)46(2,3)39(48)13-9-7-10-14-40-47(4,22-24-66-5)45-34-26-30(69(57,58)59)28-38(71(63,64)65)32(34)17-19-36(45)49(40)23-12-8-11-15-43(53)67-50-41(51)20-21-42(50)52/h7,9-10,13-14,16-21,25-28H,6,8,11-12,15,22-24H2,1-5H3,(H5-,51,52,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: AALFTKZNIPCMJP-UHFFFAOYSA-O
• XLogP: 6.62
• TPSA: 304.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.20
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid (CID 123259653) is 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid.

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

The canonical SMILES for 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid is CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is AALFTKZNIPCMJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H51N3O17S4/c1-6-48-35-18-16-31-33(25-29(68(54,55)56)27-37(31)70(60,61)62)44(35)46(2,3)39(48)13-9-7-10-14-40-47(4,22-24-66-5)45-34-26-30(69(57,58)59)28-38(71(63,64)65)32(34)17-19-36(45)49(40)23-12-8-11-15-43(53)67-50-41(51)20-21-42(50)52/h7,9-10,13-14,16-21,25-28H,6,8,11-12,15,22-24H2,1-5H3,(H5-,51,52,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.

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

3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1059.20 g/mol, XLogP of 6.62, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123259653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).