bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate

C25H47NO5S — CID 20656418

IUPACbis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SCCC(=O)N(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H47NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h20-22H,7-19H2,1-6H3
InChIKeyZTLBGDCRQHLTAQ-UHFFFAOYSA-N
MW473.72 g/mol
LogP5.48
Rot. Bonds19

About bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate

bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate (PubChem CID 20656418) has the molecular formula C25H47NO5S and a molecular weight of 473.72 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate
PubChem CID20656418
Molecular FormulaC25H47NO5S
Molecular Weight473.72 g/mol
Exact Mass473.32
IUPAC Namebis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SCCC(=O)N(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H47NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h20-22H,7-19H2,1-6H3
InChIKeyZTLBGDCRQHLTAQ-UHFFFAOYSA-N
XLogP5.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.72
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate (CID 20656418) is bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate is CCCCC(CC)COC(=O)CC(SCCC(=O)N(C)C)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate?
The InChIKey is ZTLBGDCRQHLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO5S/c1-7-11-13-20(9-3)18-30-24(28)17-22(32-16-15-23(27)26(5)6)25(29)31-19-21(10-4)14-12-8-2/h20-22H,7-19H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate?
bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate has a molecular weight of 473.72 g/mol, XLogP of 5.48, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioate is sourced from PubChem (CID 20656418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).