[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C40H37F6N4O10S3+ — CID 129164536

IUPAC[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C40H37F6N4O10S3/c1-5-48(6-2)26-15-19-29-32(23-26)59-33-24-27(49(7-3)8-4)16-20-30(33)37(29)31-11-9-10-12-34(31)61(53,54)47-62(55,56)39(43,44)38(41,42)40(45,46)63(57,58)60-28-17-13-25(14-18-28)50-35(51)21-22-36(50)52/h9-24,47H,5-8H2,1-4H3/q+1
InChIKeyCOUITCQCQGIBKE-UHFFFAOYSA-N
MW943.94 g/mol
LogP6.13
Rot. Bonds16

About [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 129164536) has the molecular formula C40H37F6N4O10S3+ and a molecular weight of 943.94 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID129164536
Molecular FormulaC40H37F6N4O10S3+
Molecular Weight943.94 g/mol
Exact Mass943.16
IUPAC Name[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C40H37F6N4O10S3/c1-5-48(6-2)26-15-19-29-32(23-26)59-33-24-27(49(7-3)8-4)16-20-30(33)37(29)31-11-9-10-12-34(31)61(53,54)47-62(55,56)39(43,44)38(41,42)40(45,46)63(57,58)60-28-17-13-25(14-18-28)50-35(51)21-22-36(50)52/h9-24,47H,5-8H2,1-4H3/q+1
InChIKeyCOUITCQCQGIBKE-UHFFFAOYSA-N
XLogP6.13
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.94
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 129164536) is [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is COUITCQCQGIBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F6N4O10S3/c1-5-48(6-2)26-15-19-29-32(23-26)59-33-24-27(49(7-3)8-4)16-20-30(33)37(29)31-11-9-10-12-34(31)61(53,54)47-62(55,56)39(43,44)38(41,42)40(45,46)63(57,58)60-28-17-13-25(14-18-28)50-35(51)21-22-36(50)52/h9-24,47H,5-8H2,1-4H3/q+1.
What are the key properties of [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 943.94 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[[3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 129164536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).