[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C37H41ClN3O7S2+ — CID 58667854

IUPAC[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)CCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H40ClN3O7S2/c1-5-40(6-2)26-14-17-29-34(21-26)46-35-22-27(41(7-3)8-4)15-18-30(35)37(29)31-19-16-28(23-36(31)49-48-47-43)50(44,45)39-32(33(42)24-38)20-25-12-10-9-11-13-25/h9-19,21-23,32,39H,5-8,20,24H2,1-4H3/p+1
InChIKeyYTQKBPLWVZUMNN-UHFFFAOYSA-O
MW739.34 g/mol
LogP6.99
Rot. Bonds16

About [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58667854) has the molecular formula C37H41ClN3O7S2+ and a molecular weight of 739.34 g/mol. Its IUPAC name is [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58667854
Molecular FormulaC37H41ClN3O7S2+
Molecular Weight739.34 g/mol
Exact Mass738.21
IUPAC Name[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)CCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C37H40ClN3O7S2/c1-5-40(6-2)26-14-17-29-34(21-26)46-35-22-27(41(7-3)8-4)15-18-30(35)37(29)31-19-16-28(23-36(31)49-48-47-43)50(44,45)39-32(33(42)24-38)20-25-12-10-9-11-13-25/h9-19,21-23,32,39H,5-8,20,24H2,1-4H3/p+1
InChIKeyYTQKBPLWVZUMNN-UHFFFAOYSA-O
XLogP6.99
TPSA121.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.34
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729537
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
5-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992332
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[2-methyl-4-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 163462909
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538

Frequently Asked Questions

What is the IUPAC name of [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58667854) is [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)CCl)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is YTQKBPLWVZUMNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H40ClN3O7S2/c1-5-40(6-2)26-14-17-29-34(21-26)46-35-22-27(41(7-3)8-4)15-18-30(35)37(29)31-19-16-28(23-36(31)49-48-47-43)50(44,45)39-32(33(42)24-38)20-25-12-10-9-11-13-25/h9-19,21-23,32,39H,5-8,20,24H2,1-4H3/p+1.
What are the key properties of [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 739.34 g/mol, XLogP of 6.99, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58667854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).