2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride

C23H32Cl2NO3SSi- — CID 23504941

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride
SMILESCC[NH2+]CCOc1ccc(O[Si](C)(C)C(C)(C)C)c2sc3ccccc3c(=O)c12.[Cl-].[Cl-]
InChIInChI=1S/C23H31NO3SSi.2ClH/c1-7-24-14-15-26-17-12-13-18(27-29(5,6)23(2,3)4)22-20(17)21(25)16-10-8-9-11-19(16)28-22;;/h8-13,24H,7,14-15H2,1-6H3;2*1H/p-1
InChIKeyQQZBQEDULUDFPR-UHFFFAOYSA-M
MW501.57 g/mol
LogP-1.23
Rot. Bonds7

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride

2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride (PubChem CID 23504941) has the molecular formula C23H32Cl2NO3SSi- and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride
PubChem CID23504941
Molecular FormulaC23H32Cl2NO3SSi-
Molecular Weight501.57 g/mol
Exact Mass500.13
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride
SMILESCC[NH2+]CCOc1ccc(O[Si](C)(C)C(C)(C)C)c2sc3ccccc3c(=O)c12.[Cl-].[Cl-]
InChIInChI=1S/C23H31NO3SSi.2ClH/c1-7-24-14-15-26-17-12-13-18(27-29(5,6)23(2,3)4)22-20(17)21(25)16-10-8-9-11-19(16)28-22;;/h8-13,24H,7,14-15H2,1-6H3;2*1H/p-1
InChIKeyQQZBQEDULUDFPR-UHFFFAOYSA-M
XLogP-1.23
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride (CID 23504941) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride is CC[NH2+]CCOc1ccc(O[Si](C)(C)C(C)(C)C)c2sc3ccccc3c(=O)c12.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride?
The InChIKey is QQZBQEDULUDFPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31NO3SSi.2ClH/c1-7-24-14-15-26-17-12-13-18(27-29(5,6)23(2,3)4)22-20(17)21(25)16-10-8-9-11-19(16)28-22;;/h8-13,24H,7,14-15H2,1-6H3;2*1H/p-1.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride?
2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride has a molecular weight of 501.57 g/mol, XLogP of -1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-9-oxothioxanthen-1-yl]oxyethyl-ethylazanium dichloride is sourced from PubChem (CID 23504941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).