(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

C47H48N3O17S4-3 — CID 140616086

About (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 140616086) has the molecular formula C47H48N3O17S4-3 and a molecular weight of 1055.17 g/mol. Its IUPAC name is (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 140616086
• Molecular Formula: C47H48N3O17S4-3
• Molecular Weight: 1055.17 g/mol
• Exact Mass: 1054.19
• IUPAC Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)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/h7,9-10,13-14,16-19,25-28H,6,8,11-12,15,20-24H2,1-5H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3
• InChIKey: KGFINSBIBFCWDZ-UHFFFAOYSA-K
• XLogP: 4.98
• TPSA: 307.96 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.17
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (CID 140616086) is (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)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 (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The InChIKey is KGFINSBIBFCWDZ-UHFFFAOYSA-K. 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/h7,9-10,13-14,16-19,25-28H,6,8,11-12,15,20-24H2,1-5H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65)/p-3.

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

(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1055.17 g/mol, XLogP of 4.98, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).