bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate

C26H51NO5S — CID 89264165

IUPACbis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(O)N(C)C
InChIInChI=1S/C26H51NO5S/c1-7-11-13-21(9-3)19-31-25(29)17-23(33-16-15-24(28)27(5)6)18-26(30)32-20-22(10-4)14-12-8-2/h21-24,28H,7-20H2,1-6H3
InChIKeyPBGYKAPOSJVZNT-UHFFFAOYSA-N
MW489.76 g/mol
LogP5.66
Rot. Bonds21

About bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate

bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate (PubChem CID 89264165) has the molecular formula C26H51NO5S and a molecular weight of 489.76 g/mol. Its IUPAC name is bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate
PubChem CID89264165
Molecular FormulaC26H51NO5S
Molecular Weight489.76 g/mol
Exact Mass489.35
IUPAC Namebis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate
SMILESCCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(O)N(C)C
InChIInChI=1S/C26H51NO5S/c1-7-11-13-21(9-3)19-31-25(29)17-23(33-16-15-24(28)27(5)6)18-26(30)32-20-22(10-4)14-12-8-2/h21-24,28H,7-20H2,1-6H3
InChIKeyPBGYKAPOSJVZNT-UHFFFAOYSA-N
XLogP5.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.76
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate?
The IUPAC name of bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate (CID 89264165) is bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate?
The canonical SMILES for bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate is CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)SCCC(O)N(C)C.
What is the InChIKey of bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate?
The InChIKey is PBGYKAPOSJVZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO5S/c1-7-11-13-21(9-3)19-31-25(29)17-23(33-16-15-24(28)27(5)6)18-26(30)32-20-22(10-4)14-12-8-2/h21-24,28H,7-20H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate?
bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate has a molecular weight of 489.76 g/mol, XLogP of 5.66, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 3-[3-(dimethylamino)-3-hydroxypropyl]sulfanylpentanedioate is sourced from PubChem (CID 89264165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).