4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid

C35H44N2O5S — CID 123784045

About 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid

4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid (PubChem CID 123784045) has the molecular formula C35H44N2O5S and a molecular weight of 604.81 g/mol. Its IUPAC name is 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid
• PubChem CID: 123784045
• Molecular Formula: C35H44N2O5S
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.30
• IUPAC Name: 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccccc3C2(C)CCCSOO[O-])C(C)(CCCC(=O)O)c2cc(C)ccc21
• InChI: InChI=1S/C35H44N2O5S/c1-6-36-29-16-12-11-15-27(29)34(4,23-14-24-43-42-41-40)31(36)17-9-8-10-18-32-35(5,22-13-19-33(38)39)28-25-26(3)20-21-30(28)37(32)7-2/h8-12,15-18,20-21,25H,6-7,13-14,19,22-24H2,1-5H3,(H-,38,39,40)
• InChIKey: OHHPWKRMICGBLX-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid?

The IUPAC name of 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid (CID 123784045) is 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid.

What is the SMILES notation for 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid?

The canonical SMILES for 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccccc3C2(C)CCCSOO[O-])C(C)(CCCC(=O)O)c2cc(C)ccc21.

What is the InChIKey of 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid?

The InChIKey is OHHPWKRMICGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5S/c1-6-36-29-16-12-11-15-27(29)34(4,23-14-24-43-42-41-40)31(36)17-9-8-10-18-32-35(5,22-13-19-33(38)39)28-25-26(3)20-21-30(28)37(32)7-2/h8-12,15-18,20-21,25H,6-7,13-14,19,22-24H2,1-5H3,(H-,38,39,40).

What are the key properties of 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid?

4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid has a molecular weight of 604.81 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-3-methyl-3-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,5-dimethylindol-3-yl]butanoic acid is sourced from PubChem (CID 123784045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).