[(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid

C47H57N4O14S2+ — CID 10170341

About [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid

[(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid (PubChem CID 10170341) has the molecular formula C47H57N4O14S2+ and a molecular weight of 966.12 g/mol. Its IUPAC name is [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid
• PubChem CID: 10170341
• Molecular Formula: C47H57N4O14S2+
• Molecular Weight: 966.12 g/mol
• Exact Mass: 965.33
• IUPAC Name: [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(CS(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(CS(=O)(=O)O)cc21
• InChI: InChI=1S/C47H56N4O14S2/c1-46(2)34-28-32(30-66(58,59)60)18-20-36(34)48(26-12-6-10-16-44(56)64-50-40(52)22-23-41(50)53)38(46)14-8-5-9-15-39-47(3,4)35-29-33(31-67(61,62)63)19-21-37(35)49(39)27-13-7-11-17-45(57)65-51-42(54)24-25-43(51)55/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27,30-31H2,1-4H3,(H-,58,59,60,61,62,63)/p+1
• InChIKey: RVYPIOIHTCDVQS-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 242.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.12
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid?

The IUPAC name of [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid (CID 10170341) is [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid.

What is the SMILES notation for [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid?

The canonical SMILES for [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(CS(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(CS(=O)(=O)O)cc21.

What is the InChIKey of [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid?

The InChIKey is RVYPIOIHTCDVQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H56N4O14S2/c1-46(2)34-28-32(30-66(58,59)60)18-20-36(34)48(26-12-6-10-16-44(56)64-50-40(52)22-23-41(50)53)38(46)14-8-5-9-15-39-47(3,4)35-29-33(31-67(61,62)63)19-21-37(35)49(39)27-13-7-11-17-45(57)65-51-42(54)24-25-43(51)55/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27,30-31H2,1-4H3,(H-,58,59,60,61,62,63)/p+1.

What are the key properties of [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid?

[(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid has a molecular weight of 966.12 g/mol, XLogP of 5.97, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-(sulfomethyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-5-yl]methanesulfonic acid is sourced from PubChem (CID 10170341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).