3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C60H87F7N4O18P4S2 — CID 72530925

About 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 72530925) has the molecular formula C60H87F7N4O18P4S2 and a molecular weight of 1473.38 g/mol. Its IUPAC name is 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 72530925
• Molecular Formula: C60H87F7N4O18P4S2
• Molecular Weight: 1473.38 g/mol
• Exact Mass: 1472.43
• IUPAC Name: 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CCCCCCCOP(=O)(OCCCCNC(=O)C(F)(F)F)c1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCSOO[O-])c3ccc(P(=O)(OCCCCCCOC(=O)CCC(=O)OP(F)P)OCCCCNC(=O)C(F)(F)F)cc3C1(C)C)N2CCCS(=O)(=O)O
• InChI: InChI=1S/C60H87F7N4O18P4S2/c1-6-7-8-9-18-37-83-92(77,85-39-20-15-32-68-55(74)59(61,62)63)46-27-29-50-48(44-46)58(4,5)52(71(50)35-23-42-95(79,80)81)25-14-12-13-24-51-57(2,3)47-43-45(26-28-49(47)70(51)34-22-41-94-89-88-76)93(78,86-40-21-16-33-69-56(75)60(64,65)66)84-38-19-11-10-17-36-82-53(72)30-31-54(73)87-91(67)90/h12-14,24-29,43-44H,6-11,15-23,30-42,90H2,1-5H3,(H3-,68,69,74,75,76,79,80,81)
• InChIKey: MHZWJZKZPMETOM-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 284.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.38
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 72530925) is 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CCCCCCCOP(=O)(OCCCCNC(=O)C(F)(F)F)c1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCSOO[O-])c3ccc(P(=O)(OCCCCCCOC(=O)CCC(=O)OP(F)P)OCCCCNC(=O)C(F)(F)F)cc3C1(C)C)N2CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is MHZWJZKZPMETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H87F7N4O18P4S2/c1-6-7-8-9-18-37-83-92(77,85-39-20-15-32-68-55(74)59(61,62)63)46-27-29-50-48(44-46)58(4,5)52(71(50)35-23-42-95(79,80)81)25-14-12-13-24-51-57(2,3)47-43-45(26-28-49(47)70(51)34-22-41-94-89-88-76)93(78,86-40-21-16-33-69-56(75)60(64,65)66)84-38-19-11-10-17-36-82-53(72)30-31-54(73)87-91(67)90/h12-14,24-29,43-44H,6-11,15-23,30-42,90H2,1-5H3,(H3-,68,69,74,75,76,79,80,81).

What are the key properties of 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 1473.38 g/mol, XLogP of 12.49, 46 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[5-[6-[4-[fluoro(phosphanyl)phosphanyl]oxy-4-oxobutanoyl]oxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[heptoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72530925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).