1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one

C26H46N4O4S2 — CID 59659685

IUPAC1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC(C)(C)CCC(O)CCC(O)CCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C26H46N4O4S2/c1-7-27-15-21(33)29(23(27)35)17-25(3,4)13-11-19(31)9-10-20(32)12-14-26(5,6)18-30-22(34)16-28(8-2)24(30)36/h19-20,31-32H,7-18H2,1-6H3
InChIKeyJLISKDKZAHWHDG-UHFFFAOYSA-N
MW542.81 g/mol
LogP3.00
Rot. Bonds15

About 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one

1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 59659685) has the molecular formula C26H46N4O4S2 and a molecular weight of 542.81 g/mol. Its IUPAC name is 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID59659685
Molecular FormulaC26H46N4O4S2
Molecular Weight542.81 g/mol
Exact Mass542.30
IUPAC Name1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(CC(C)(C)CCC(O)CCC(O)CCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S
InChIInChI=1S/C26H46N4O4S2/c1-7-27-15-21(33)29(23(27)35)17-25(3,4)13-11-19(31)9-10-20(32)12-14-26(5,6)18-30-22(34)16-28(8-2)24(30)36/h19-20,31-32H,7-18H2,1-6H3
InChIKeyJLISKDKZAHWHDG-UHFFFAOYSA-N
XLogP3.00
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one (CID 59659685) is 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one is CCN1CC(=O)N(CC(C)(C)CCC(O)CCC(O)CCC(C)(C)CN2C(=O)CN(CC)C2=S)C1=S.
What is the InChIKey of 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JLISKDKZAHWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4S2/c1-7-27-15-21(33)29(23(27)35)17-25(3,4)13-11-19(31)9-10-20(32)12-14-26(5,6)18-30-22(34)16-28(8-2)24(30)36/h19-20,31-32H,7-18H2,1-6H3.
What are the key properties of 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one?
1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 542.81 g/mol, XLogP of 3.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[12-(3-ethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-5,8-dihydroxy-2,2,11,11-tetramethyldodecyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59659685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).