5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione

C48H94N2O4S2 — CID 21487385

IUPAC5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CN1C(=O)N(CC(O)CSCCCCCCCCCCCCCCCCCC)C(C)(CC)C1=O
InChIInChI=1S/C48H94N2O4S2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-55-42-44(51)40-49-46(53)48(4,7-3)50(47(49)54)41-45(52)43-56-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h44-45,51-52H,5-43H2,1-4H3
InChIKeyMKZCMIZYBKCFOF-UHFFFAOYSA-N
MW827.42 g/mol
LogP14.13
Rot. Bonds43

About 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione

5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione (PubChem CID 21487385) has the molecular formula C48H94N2O4S2 and a molecular weight of 827.42 g/mol. Its IUPAC name is 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione
PubChem CID21487385
Molecular FormulaC48H94N2O4S2
Molecular Weight827.42 g/mol
Exact Mass826.67
IUPAC Name5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CN1C(=O)N(CC(O)CSCCCCCCCCCCCCCCCCCC)C(C)(CC)C1=O
InChIInChI=1S/C48H94N2O4S2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-55-42-44(51)40-49-46(53)48(4,7-3)50(47(49)54)41-45(52)43-56-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h44-45,51-52H,5-43H2,1-4H3
InChIKeyMKZCMIZYBKCFOF-UHFFFAOYSA-N
XLogP14.13
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.42
LogP ≤ 514.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-dodecylsulfanyl-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 70616979
3-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-1-[[3-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92534506
[(2S)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158206
[(2R)-2-hydroxy-3-octylsulfanylpropyl]-trimethylazanium
CID 98158205
1-propylsulfanyloctan-2-ol
CID 65130128
5-hexyl-1,3-bis(2-hydroxyethyl)-5-methylimidazolidine-2,4-dione
CID 21324143
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 103912157
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-(2-hydroxybutyl)-3-[2-[2-[3-(2-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]ethoxy]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 21434682

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione (CID 21487385) is 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione is CCCCCCCCCCCCCCCCCCSCC(O)CN1C(=O)N(CC(O)CSCCCCCCCCCCCCCCCCCC)C(C)(CC)C1=O.
What is the InChIKey of 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is MKZCMIZYBKCFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O4S2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-55-42-44(51)40-49-46(53)48(4,7-3)50(47(49)54)41-45(52)43-56-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h44-45,51-52H,5-43H2,1-4H3.
What are the key properties of 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione?
5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 827.42 g/mol, XLogP of 14.13, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-bis(2-hydroxy-3-octadecylsulfanylpropyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 21487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).