(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate

C43H51N4O8+ — CID 155344453

About (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate (PubChem CID 155344453) has the molecular formula C43H51N4O8+ and a molecular weight of 751.90 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate
• PubChem CID: 155344453
• Molecular Formula: C43H51N4O8+
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.37
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate
• SMILES: CC1(C)C(/C=C\C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
• InChI: InChI=1S/C43H51N4O8/c1-42(2)30-16-9-11-18-32(30)44(28-13-5-7-22-40(52)54-46-36(48)24-25-37(46)49)34(42)20-15-21-35-43(3,4)31-17-10-12-19-33(31)45(35)29-14-6-8-23-41(53)55-47-38(50)26-27-39(47)51/h9-12,15-21H,5-8,13-14,22-29H2,1-4H3/q+1
• InChIKey: RGPXPIFXAKEQKB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 133.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.90
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate (CID 155344453) is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate is CC1(C)C(/C=C\C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate?

The InChIKey is RGPXPIFXAKEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N4O8/c1-42(2)30-16-9-11-18-32(30)44(28-13-5-7-22-40(52)54-46-36(48)24-25-37(46)49)34(42)20-15-21-35-43(3,4)31-17-10-12-19-33(31)45(35)29-14-6-8-23-41(53)55-47-38(50)26-27-39(47)51/h9-12,15-21H,5-8,13-14,22-29H2,1-4H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate has a molecular weight of 751.90 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-2-[(Z)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoate is sourced from PubChem (CID 155344453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).