[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium

C31H39N2O6SSi+ — CID 164776715

IUPAC[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)CC(=O)OCC[Si](C)(C)C)cc-3oc2c1
InChIInChI=1S/C31H38N2O6SSi/c1-7-33(8-2)23-14-16-25-28(20-23)39-27-19-22(32(3)21-30(34)38-17-18-41(4,5)6)13-15-24(27)31(25)26-11-9-10-12-29(26)40(35,36)37/h9-16,19-20H,7-8,17-18,21H2,1-6H3/p+1
InChIKeyVUIDLVGVTMRHQS-UHFFFAOYSA-O
MW595.81 g/mol
LogP5.58
Rot. Bonds10

About [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium (PubChem CID 164776715) has the molecular formula C31H39N2O6SSi+ and a molecular weight of 595.81 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
PubChem CID164776715
Molecular FormulaC31H39N2O6SSi+
Molecular Weight595.81 g/mol
Exact Mass595.23
IUPAC Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)CC(=O)OCC[Si](C)(C)C)cc-3oc2c1
InChIInChI=1S/C31H38N2O6SSi/c1-7-33(8-2)23-14-16-25-28(20-23)39-27-19-22(32(3)21-30(34)38-17-18-41(4,5)6)13-15-24(27)31(25)26-11-9-10-12-29(26)40(35,36)37/h9-16,19-20H,7-8,17-18,21H2,1-6H3/p+1
InChIKeyVUIDLVGVTMRHQS-UHFFFAOYSA-O
XLogP5.58
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762
[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
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
CID 130377511
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium?
The IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium (CID 164776715) is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium?
The canonical SMILES for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/C)CC(=O)OCC[Si](C)(C)C)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium?
The InChIKey is VUIDLVGVTMRHQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38N2O6SSi/c1-7-33(8-2)23-14-16-25-28(20-23)39-27-19-22(32(3)21-30(34)38-17-18-41(4,5)6)13-15-24(27)31(25)26-11-9-10-12-29(26)40(35,36)37/h9-16,19-20H,7-8,17-18,21H2,1-6H3/p+1.
What are the key properties of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium?
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium has a molecular weight of 595.81 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium is sourced from PubChem (CID 164776715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).