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

C31H41N2O7SSi+ — CID 164776745

IUPAC[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C31H40N2O7SSi/c1-7-32(8-2)23-15-17-25-28(21-23)40-29-22-24(33(9-3)19-12-20-42(37-4,38-5)39-6)16-18-26(29)31(25)27-13-10-11-14-30(27)41(34,35)36/h10-11,13-18,21-22H,7-9,12,19-20H2,1-6H3/p+1
InChIKeyBZUXGDJADGLNEY-UHFFFAOYSA-O
MW613.83 g/mol
LogP5.36
Rot. Bonds13

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

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium (PubChem CID 164776745) has the molecular formula C31H41N2O7SSi+ and a molecular weight of 613.83 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
PubChem CID164776745
Molecular FormulaC31H41N2O7SSi+
Molecular Weight613.83 g/mol
Exact Mass613.24
IUPAC Name[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCC[Si](OC)(OC)OC)cc-3oc2c1
InChIInChI=1S/C31H40N2O7SSi/c1-7-32(8-2)23-15-17-25-28(21-23)40-29-22-24(33(9-3)19-12-20-42(37-4,38-5)39-6)16-18-26(29)31(25)27-13-10-11-14-30(27)41(34,35)36/h10-11,13-18,21-22H,7-9,12,19-20H2,1-6H3/p+1
InChIKeyBZUXGDJADGLNEY-UHFFFAOYSA-O
XLogP5.36
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
[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
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
[9-(2,4-disulfophenyl)-6-[ethyl-[2-(methanesulfonamido)ethyl]amino]xanthen-3-ylidene]-ethyl-[2-(methanesulfonamido)ethyl]azanium
CID 87584363
[9-[4-(6-aminohexylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 21299341
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[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
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium?
The IUPAC name of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium (CID 164776745) is [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium?
The canonical SMILES for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium is CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](/CC)CCC[Si](OC)(OC)OC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium?
The InChIKey is BZUXGDJADGLNEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O7SSi/c1-7-32(8-2)23-15-17-25-28(21-23)40-29-22-24(33(9-3)19-12-20-42(37-4,38-5)39-6)16-18-26(29)31(25)27-13-10-11-14-30(27)41(34,35)36/h10-11,13-18,21-22H,7-9,12,19-20H2,1-6H3/p+1.
What are the key properties of [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium?
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium has a molecular weight of 613.83 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium is sourced from PubChem (CID 164776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).