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

C30H37N4O8S2+ — CID 58729537

IUPAC[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCNC(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H36N4O8S2/c1-5-33(6-2)20-9-12-23-26(17-20)40-27-18-21(34(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)43-42-41-37)44(38,39)32-16-15-31-30(35)36/h9-14,17-19,31-32H,5-8,15-16H2,1-4H3,(H-,35,36,37)/p+1
InChIKeyRBRUWMWGTXLEDD-UHFFFAOYSA-O
MW645.78 g/mol
LogP4.84
Rot. Bonds14

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

[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58729537) has the molecular formula C30H37N4O8S2+ and a molecular weight of 645.78 g/mol. Its IUPAC name is [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID58729537
Molecular FormulaC30H37N4O8S2+
Molecular Weight645.78 g/mol
Exact Mass645.20
IUPAC Name[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCNC(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C30H36N4O8S2/c1-5-33(6-2)20-9-12-23-26(17-20)40-27-18-21(34(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)43-42-41-37)44(38,39)32-16-15-31-30(35)36/h9-14,17-19,31-32H,5-8,15-16H2,1-4H3,(H-,35,36,37)/p+1
InChIKeyRBRUWMWGTXLEDD-UHFFFAOYSA-O
XLogP4.84
TPSA153.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[6-(diethylamino)-9-[4-methylsulfonyl-2-(trioxidanylsulfanyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 58729586
[9-[4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58667854
[9-[4-[bis(2-chloroethyl)sulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58729523
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[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
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
[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
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068

Frequently Asked Questions

What is the IUPAC name of [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58729537) is [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCNC(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is RBRUWMWGTXLEDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N4O8S2/c1-5-33(6-2)20-9-12-23-26(17-20)40-27-18-21(34(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)43-42-41-37)44(38,39)32-16-15-31-30(35)36/h9-14,17-19,31-32H,5-8,15-16H2,1-4H3,(H-,35,36,37)/p+1.
What are the key properties of [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 645.78 g/mol, XLogP of 4.84, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[2-(carboxyamino)ethylsulfamoyl]-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).