[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium

C28H33N2O6S2+ — CID 58729586

IUPAC[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(C)(=O)=O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H32N2O6S2/c1-6-29(7-2)19-10-13-22-25(16-19)34-26-17-20(30(8-3)9-4)11-14-23(26)28(22)24-15-12-21(38(5,32)33)18-27(24)37-36-35-31/h10-18H,6-9H2,1-5H3/p+1
InChIKeyNSXNYSOQPVNEMG-UHFFFAOYSA-O
MW557.71 g/mol
LogP5.69
Rot. Bonds10

About [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 58729586) has the molecular formula C28H33N2O6S2+ and a molecular weight of 557.71 g/mol. Its IUPAC name is [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID58729586
Molecular FormulaC28H33N2O6S2+
Molecular Weight557.71 g/mol
Exact Mass557.18
IUPAC Name[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(C)(=O)=O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H32N2O6S2/c1-6-29(7-2)19-10-13-22-25(16-19)34-26-17-20(30(8-3)9-4)11-14-23(26)28(22)24-15-12-21(38(5,32)33)18-27(24)37-36-35-31/h10-18H,6-9H2,1-5H3/p+1
InChIKeyNSXNYSOQPVNEMG-UHFFFAOYSA-O
XLogP5.69
TPSA92.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729523
[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729537
[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729549
[9-[4-[(2-carboxy-azacyclododec-1-yl)sulfonyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729543
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58667854
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-oxidoperoxysulfanylphenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729548
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium (CID 58729586) is [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(C)(=O)=O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is NSXNYSOQPVNEMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O6S2/c1-6-29(7-2)19-10-13-22-25(16-19)34-26-17-20(30(8-3)9-4)11-14-23(26)28(22)24-15-12-21(38(5,32)33)18-27(24)37-36-35-31/h10-18H,6-9H2,1-5H3/p+1.
What are the key properties of [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 557.71 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).