[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium

C25H19N2O6S2+ — CID 91083602

IUPAC[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
SMILESNS(=O)(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3ccccc3S(=O)(=O)O)cc-2oc2ccccc12
InChIInChI=1S/C25H18N2O6S2/c26-34(28,29)23-11-5-2-8-19(23)25-17-7-1-4-10-21(17)33-22-15-16(13-14-18(22)25)27-20-9-3-6-12-24(20)35(30,31)32/h1-15H,(H2,26,28,29)(H,30,31,32)/p+1/b27-16+
InChIKeyOQEUMGUTXYGIQX-JVWAILMASA-O
MW507.57 g/mol
LogP2.41
Rot. Bonds4

About [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium

[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium (PubChem CID 91083602) has the molecular formula C25H19N2O6S2+ and a molecular weight of 507.57 g/mol. Its IUPAC name is [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium.

Molecular Properties

Compound Name[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
PubChem CID91083602
Molecular FormulaC25H19N2O6S2+
Molecular Weight507.57 g/mol
Exact Mass507.07
IUPAC Name[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
SMILESNS(=O)(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3ccccc3S(=O)(=O)O)cc-2oc2ccccc12
InChIInChI=1S/C25H18N2O6S2/c26-34(28,29)23-11-5-2-8-19(23)25-17-7-1-4-10-21(17)33-22-15-16(13-14-18(22)25)27-20-9-3-6-12-24(20)35(30,31)32/h1-15H,(H2,26,28,29)(H,30,31,32)/p+1/b27-16+
InChIKeyOQEUMGUTXYGIQX-JVWAILMASA-O
XLogP2.41
TPSA141.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
CID 87350160
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
9-[2-(hydroxymethyl)phenyl]xanthen-3-one
CID 143532367
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-(9-azabicyclo[3.3.1]nonan-9-yl)-6-(9-azoniabicyclo[3.3.1]nonan-9-ylidene)xanthen-9-yl]benzenesulfonic acid
CID 46212622

Frequently Asked Questions

What is the IUPAC name of [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium?
The IUPAC name of [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium (CID 91083602) is [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium.
What is the SMILES notation for [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium?
The canonical SMILES for [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium is NS(=O)(=O)c1ccccc1-c1c2cc/c(=[NH+]\c3ccccc3S(=O)(=O)O)cc-2oc2ccccc12.
What is the InChIKey of [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium?
The InChIKey is OQEUMGUTXYGIQX-JVWAILMASA-O. The full InChI is InChI=1S/C25H18N2O6S2/c26-34(28,29)23-11-5-2-8-19(23)25-17-7-1-4-10-21(17)33-22-15-16(13-14-18(22)25)27-20-9-3-6-12-24(20)35(30,31)32/h1-15H,(H2,26,28,29)(H,30,31,32)/p+1/b27-16+.
What are the key properties of [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium?
[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium has a molecular weight of 507.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium is sourced from PubChem (CID 91083602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).