3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C16H22N4O6 — CID 22027487

IUPAC3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCC(=O)N1C(=O)N(C(=O)CC)C2(C(=O)CC)C1NC(=O)N2C(=O)CC
InChIInChI=1S/C16H22N4O6/c1-5-9(21)16-13(17-14(25)19(16)11(23)7-3)18(10(22)6-2)15(26)20(16)12(24)8-4/h13H,5-8H2,1-4H3,(H,17,25)
InChIKeySACNCLYIAJCNDX-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.56
Rot. Bonds5

About 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 22027487) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID22027487
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCC(=O)N1C(=O)N(C(=O)CC)C2(C(=O)CC)C1NC(=O)N2C(=O)CC
InChIInChI=1S/C16H22N4O6/c1-5-9(21)16-13(17-14(25)19(16)11(23)7-3)18(10(22)6-2)15(26)20(16)12(24)8-4/h13H,5-8H2,1-4H3,(H,17,25)
InChIKeySACNCLYIAJCNDX-UHFFFAOYSA-N
XLogP0.56
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 22027487) is 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCC(=O)N1C(=O)N(C(=O)CC)C2(C(=O)CC)C1NC(=O)N2C(=O)CC.
What is the InChIKey of 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is SACNCLYIAJCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-5-9(21)16-13(17-14(25)19(16)11(23)7-3)18(10(22)6-2)15(26)20(16)12(24)8-4/h13H,5-8H2,1-4H3,(H,17,25).
What are the key properties of 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 366.37 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,6-tetra(propanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 22027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).