2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium

C31H40O7SSi — CID 158990455

IUPAC2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium
SMILESCCO[Si](CCCC(CC(=O)O)C(=O)[O-])(OCC)OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H26O7Si/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-18-21(19-5-2,20-6-3)9-7-8-11(13(16)17)10-12(14)15/h1-15H;11H,4-10H2,1-3H3,(H,14,15)(H,16,17)/q+1;/p-1
InChIKeyJQCDWEMUFBPDBI-UHFFFAOYSA-M
MW584.81 g/mol
LogP5.44
Rot. Bonds16

About 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium

2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium (PubChem CID 158990455) has the molecular formula C31H40O7SSi and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium
PubChem CID158990455
Molecular FormulaC31H40O7SSi
Molecular Weight584.81 g/mol
Exact Mass584.23
IUPAC Name2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium
SMILESCCO[Si](CCCC(CC(=O)O)C(=O)[O-])(OCC)OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H26O7Si/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-18-21(19-5-2,20-6-3)9-7-8-11(13(16)17)10-12(14)15/h1-15H;11H,4-10H2,1-3H3,(H,14,15)(H,16,17)/q+1;/p-1
InChIKeyJQCDWEMUFBPDBI-UHFFFAOYSA-M
XLogP5.44
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium?
The IUPAC name of 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium (CID 158990455) is 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium.
What is the SMILES notation for 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium?
The canonical SMILES for 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium is CCO[Si](CCCC(CC(=O)O)C(=O)[O-])(OCC)OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium?
The InChIKey is JQCDWEMUFBPDBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H26O7Si/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-18-21(19-5-2,20-6-3)9-7-8-11(13(16)17)10-12(14)15/h1-15H;11H,4-10H2,1-3H3,(H,14,15)(H,16,17)/q+1;/p-1.
What are the key properties of 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium?
2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium has a molecular weight of 584.81 g/mol, XLogP of 5.44, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-triethoxysilylpentanoate;triphenylsulfanium is sourced from PubChem (CID 158990455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).