[(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid

C35H43N3O7P+ — CID 54761559

About [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid

[(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid (PubChem CID 54761559) has the molecular formula C35H43N3O7P+ and a molecular weight of 648.72 g/mol. Its IUPAC name is [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid
• PubChem CID: 54761559
• Molecular Formula: C35H43N3O7P+
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.28
• IUPAC Name: [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(P(=O)(O)O)ccc21
• InChI: InChI=1S/C35H42N3O7P/c1-6-36-28-19-18-24(46(42,43)44)23-26(28)35(4,5)29(36)15-12-16-30-34(2,3)25-13-9-10-14-27(25)37(30)22-11-7-8-17-33(41)45-38-31(39)20-21-32(38)40/h9-10,12-16,18-19,23H,6-8,11,17,20-22H2,1-5H3,(H-,42,43,44)/p+1
• InChIKey: QOGNYJWCFXPJKF-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid?

The IUPAC name of [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid (CID 54761559) is [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid.

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

The canonical SMILES for [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2cc(P(=O)(O)O)ccc21.

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

The InChIKey is QOGNYJWCFXPJKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N3O7P/c1-6-36-28-19-18-24(46(42,43)44)23-26(28)35(4,5)29(36)15-12-16-30-34(2,3)25-13-9-10-14-27(25)37(30)22-11-7-8-17-33(41)45-38-31(39)20-21-32(38)40/h9-10,12-16,18-19,23H,6-8,11,17,20-22H2,1-5H3,(H-,42,43,44)/p+1.

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

[(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid has a molecular weight of 648.72 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid is sourced from PubChem (CID 54761559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).