[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

C48H49F6N4O9S3+ — CID 118638198

IUPAC[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
SMILESC=C(C)C(=O)OCCN(CC)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/C48H49F6N4O9S3/c1-8-56(27-28-66-45(59)31(2)3)70(64,65)48(53,54)46(49,50)47(51,52)69(62,63)55-68(60,61)43-22-16-15-21-40(43)44-38-25-23-36(57(32(4)5)34-17-11-9-12-18-34)29-41(38)67-42-30-37(24-26-39(42)44)58(33(6)7)35-19-13-10-14-20-35/h9-26,29-30,32-33,55H,2,8,27-28H2,1,3-7H3/q+1
InChIKeyGBSVLFDLRQCPLT-UHFFFAOYSA-N
MW1036.13 g/mol
LogP9.46
Rot. Bonds19

About [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

[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 (PubChem CID 118638198) has the molecular formula C48H49F6N4O9S3+ and a molecular weight of 1036.13 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118638198
Molecular FormulaC48H49F6N4O9S3+
Molecular Weight1036.13 g/mol
Exact Mass1035.26
IUPAC Name[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
SMILESC=C(C)C(=O)OCCN(CC)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/C48H49F6N4O9S3/c1-8-56(27-28-66-45(59)31(2)3)70(64,65)48(53,54)46(49,50)47(51,52)69(62,63)55-68(60,61)43-22-16-15-21-40(43)44-38-25-23-36(57(32(4)5)34-17-11-9-12-18-34)29-41(38)67-42-30-37(24-26-39(42)44)58(33(6)7)35-19-13-10-14-20-35/h9-26,29-30,32-33,55H,2,8,27-28H2,1,3-7H3/q+1
InChIKeyGBSVLFDLRQCPLT-UHFFFAOYSA-N
XLogP9.46
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.13
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
[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-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
CID 130377511
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
CID 135141637
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCCN(CC)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-[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?
The InChIKey is GBSVLFDLRQCPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F6N4O9S3/c1-8-56(27-28-66-45(59)31(2)3)70(64,65)48(53,54)46(49,50)47(51,52)69(62,63)55-68(60,61)43-22-16-15-21-40(43)44-38-25-23-36(57(32(4)5)34-17-11-9-12-18-34)29-41(38)67-42-30-37(24-26-39(42)44)58(33(6)7)35-19-13-10-14-20-35/h9-26,29-30,32-33,55H,2,8,27-28H2,1,3-7H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 1036.13 g/mol, XLogP of 9.46, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118638198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).