[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium

C43H43F6N4O7S3+ — CID 121369537

IUPAC[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium
SMILESCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+](\c3ccccc3)C(C)C)cc-2oc2cc(N(c3ccccc3)C(C)C)ccc12
InChIInChI=1S/C43H43F6N4O7S3/c1-7-51(6)63(58,59)43(48,49)41(44,45)42(46,47)62(56,57)50-61(54,55)39-21-15-14-20-36(39)40-34-24-22-32(52(28(2)3)30-16-10-8-11-17-30)26-37(34)60-38-27-33(23-25-35(38)40)53(29(4)5)31-18-12-9-13-19-31/h8-29,50H,7H2,1-6H3/q+1
InChIKeyWDJJEUISDLYZRT-UHFFFAOYSA-N
MW938.03 g/mol
LogP8.97
Rot. Bonds15

About [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium

[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium (PubChem CID 121369537) has the molecular formula C43H43F6N4O7S3+ and a molecular weight of 938.03 g/mol. Its IUPAC name is [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium.

Molecular Properties

Compound Name[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium
PubChem CID121369537
Molecular FormulaC43H43F6N4O7S3+
Molecular Weight938.03 g/mol
Exact Mass937.22
IUPAC Name[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium
SMILESCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+](\c3ccccc3)C(C)C)cc-2oc2cc(N(c3ccccc3)C(C)C)ccc12
InChIInChI=1S/C43H43F6N4O7S3/c1-7-51(6)63(58,59)43(48,49)41(44,45)42(46,47)62(56,57)50-61(54,55)39-21-15-14-20-36(39)40-34-24-22-32(52(28(2)3)30-16-10-8-11-17-30)26-37(34)60-38-27-33(23-25-35(38)40)53(29(4)5)31-18-12-9-13-19-31/h8-29,50H,7H2,1-6H3/q+1
InChIKeyWDJJEUISDLYZRT-UHFFFAOYSA-N
XLogP8.97
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.03
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[9-[2-[[3-[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium
CID 118638198
[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
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
CID 130377511
[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
CID 157278559
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745

Frequently Asked Questions

What is the IUPAC name of [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium?
The IUPAC name of [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium (CID 121369537) is [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium.
What is the SMILES notation for [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium?
The canonical SMILES for [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium is CCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=[N+](\c3ccccc3)C(C)C)cc-2oc2cc(N(c3ccccc3)C(C)C)ccc12.
What is the InChIKey of [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium?
The InChIKey is WDJJEUISDLYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F6N4O7S3/c1-7-51(6)63(58,59)43(48,49)41(44,45)42(46,47)62(56,57)50-61(54,55)39-21-15-14-20-36(39)40-34-24-22-32(52(28(2)3)30-16-10-8-11-17-30)26-37(34)60-38-27-33(23-25-35(38)40)53(29(4)5)31-18-12-9-13-19-31/h8-29,50H,7H2,1-6H3/q+1.
What are the key properties of [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium?
[9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium has a molecular weight of 938.03 g/mol, XLogP of 8.97, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[[3-[ethyl(methyl)sulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylsulfamoyl]phenyl]-6-(N-propan-2-ylanilino)xanthen-3-ylidene]-phenyl-propan-2-ylazanium is sourced from PubChem (CID 121369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).