[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate

C25H43NO3S2Si — CID 102435612

IUPAC[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate
SMILESCN(C)c1ccc(COC(=O)CCCCC2CCSS2)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43NO3S2Si/c1-25(2,3)32(6,7)29-16-14-21-18-20(12-13-23(21)26(4)5)19-28-24(27)11-9-8-10-22-15-17-30-31-22/h12-13,18,22H,8-11,14-17,19H2,1-7H3
InChIKeyIGGZLMAZYZSYBY-UHFFFAOYSA-N
MW497.84 g/mol
LogP7.07
Rot. Bonds12

About [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate

[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 102435612) has the molecular formula C25H43NO3S2Si and a molecular weight of 497.84 g/mol. Its IUPAC name is [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate
PubChem CID102435612
Molecular FormulaC25H43NO3S2Si
Molecular Weight497.84 g/mol
Exact Mass497.25
IUPAC Name[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate
SMILESCN(C)c1ccc(COC(=O)CCCCC2CCSS2)cc1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43NO3S2Si/c1-25(2,3)32(6,7)29-16-14-21-18-20(12-13-23(21)26(4)5)19-28-24(27)11-9-8-10-22-15-17-30-31-22/h12-13,18,22H,8-11,14-17,19H2,1-7H3
InChIKeyIGGZLMAZYZSYBY-UHFFFAOYSA-N
XLogP7.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.84
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate (CID 102435612) is [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate is CN(C)c1ccc(COC(=O)CCCCC2CCSS2)cc1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is IGGZLMAZYZSYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3S2Si/c1-25(2,3)32(6,7)29-16-14-21-18-20(12-13-23(21)26(4)5)19-28-24(27)11-9-8-10-22-15-17-30-31-22/h12-13,18,22H,8-11,14-17,19H2,1-7H3.
What are the key properties of [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate?
[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 497.84 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(dimethylamino)phenyl]methyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 102435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).