3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

C45H47N3O16S4 — CID 164577146

About 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (PubChem CID 164577146) has the molecular formula C45H47N3O16S4 and a molecular weight of 1014.14 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 164577146
• Molecular Formula: C45H47N3O16S4
• Molecular Weight: 1014.14 g/mol
• Exact Mass: 1013.18
• IUPAC Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• SMILES: CCN1C(=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)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H47N3O16S4/c1-6-46-33-18-16-29-31(23-27(65(52,53)54)25-35(29)67(58,59)60)42(33)44(2,3)37(46)13-9-7-10-14-38-45(4,5)43-32-24-28(66(55,56)57)26-36(68(61,62)63)30(32)17-19-34(43)47(38)22-12-8-11-15-41(51)64-48-39(49)20-21-40(48)50/h7,9-10,13-14,16-19,23-26H,6,8,11-12,15,20-22H2,1-5H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63)
• InChIKey: DOMDXTIMIZCSNC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 290.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (CID 164577146) is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is CCN1C(=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)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is DOMDXTIMIZCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O16S4/c1-6-46-33-18-16-29-31(23-27(65(52,53)54)25-35(29)67(58,59)60)42(33)44(2,3)37(46)13-9-7-10-14-38-45(4,5)43-32-24-28(66(55,56)57)26-36(68(61,62)63)30(32)17-19-34(43)47(38)22-12-8-11-15-41(51)64-48-39(49)20-21-40(48)50/h7,9-10,13-14,16-19,23-26H,6,8,11-12,15,20-22H2,1-5H3,(H3-,52,53,54,55,56,57,58,59,60,61,62,63).

What are the key properties of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 1014.14 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 164577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).