2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

C30H38N2O8SSi — CID 164776762

IUPAC2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/C)COCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C30H38N2O8SSi/c1-7-32(8-2)23-14-16-25-28(20-23)40-27-19-22(31(3)21-39-17-18-42(36-4,37-5)38-6)13-15-24(27)30(25)26-11-9-10-12-29(26)41(33,34)35/h9-16,19-20H,7-8,17-18,21H2,1-6H3
InChIKeyAYBYPLPRPIUHBE-UHFFFAOYSA-N
MW614.79 g/mol
LogP4.21
Rot. Bonds13

About 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate

2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (PubChem CID 164776762) has the molecular formula C30H38N2O8SSi and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
PubChem CID164776762
Molecular FormulaC30H38N2O8SSi
Molecular Weight614.79 g/mol
Exact Mass614.21
IUPAC Name2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/C)COCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C30H38N2O8SSi/c1-7-32(8-2)23-14-16-25-28(20-23)40-27-19-22(31(3)21-39-17-18-42(36-4,37-5)38-6)13-15-24(27)30(25)26-11-9-10-12-29(26)41(33,34)35/h9-16,19-20H,7-8,17-18,21H2,1-6H3
InChIKeyAYBYPLPRPIUHBE-UHFFFAOYSA-N
XLogP4.21
TPSA113.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[9-[2-[diethyl(nitrosooxy)-λ4-sulfanyl]phenyl]-6-[ethyl(phenylsulfanylmethyl)amino]xanthen-3-ylidene]-ethyl-(phenylsulfanylmethyl)azanium
CID 157278559
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
CID 58729516
[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
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate (CID 164776762) is 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](/C)COCC[Si](OC)(OC)OC)cc-3oc2c1.
What is the InChIKey of 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
The InChIKey is AYBYPLPRPIUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O8SSi/c1-7-32(8-2)23-14-16-25-28(20-23)40-27-19-22(31(3)21-39-17-18-42(36-4,37-5)38-6)13-15-24(27)30(25)26-11-9-10-12-29(26)41(33,34)35/h9-16,19-20H,7-8,17-18,21H2,1-6H3.
What are the key properties of 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate?
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate has a molecular weight of 614.79 g/mol, XLogP of 4.21, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 164776762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).