[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium

C35H51N2O10SSi2+ — CID 164776767

IUPAC[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(=[N+](CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C35H50N2O10SSi2/c1-9-36(10-2)27-17-19-29-32(25-27)47-33-26-28(18-20-30(33)35(29)31-15-11-12-16-34(31)48(38,39)40)37(21-13-23-49(41-3,42-4)43-5)22-14-24-50(44-6,45-7)46-8/h11-12,15-20,25-26H,9-10,13-14,21-24H2,1-8H3/p+1
InChIKeyJMXPTZSQPQRVFD-UHFFFAOYSA-O
MW748.04 g/mol
LogP5.61
Rot. Bonds19

About [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium (PubChem CID 164776767) has the molecular formula C35H51N2O10SSi2+ and a molecular weight of 748.04 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
PubChem CID164776767
Molecular FormulaC35H51N2O10SSi2+
Molecular Weight748.04 g/mol
Exact Mass747.28
IUPAC Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(=[N+](CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C35H50N2O10SSi2/c1-9-36(10-2)27-17-19-29-32(25-27)47-33-26-28(18-20-30(33)35(29)31-15-11-12-16-34(31)48(38,39)40)37(21-13-23-49(41-3,42-4)43-5)22-14-24-50(44-6,45-7)46-8/h11-12,15-20,25-26H,9-10,13-14,21-24H2,1-8H3/p+1
InChIKeyJMXPTZSQPQRVFD-UHFFFAOYSA-O
XLogP5.61
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
2-[(6E)-3-(diethylamino)-6-[methyl(2-trimethoxysilylethoxymethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 164776762
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 132562068
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
[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

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium?
The IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium (CID 164776767) is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium?
The canonical SMILES for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(=[N+](CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium?
The InChIKey is JMXPTZSQPQRVFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H50N2O10SSi2/c1-9-36(10-2)27-17-19-29-32(25-27)47-33-26-28(18-20-30(33)35(29)31-15-11-12-16-34(31)48(38,39)40)37(21-13-23-49(41-3,42-4)43-5)22-14-24-50(44-6,45-7)46-8/h11-12,15-20,25-26H,9-10,13-14,21-24H2,1-8H3/p+1.
What are the key properties of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium?
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium has a molecular weight of 748.04 g/mol, XLogP of 5.61, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium is sourced from PubChem (CID 164776767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).