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

C20H30N4O6 — CID 20546069

IUPAC3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCC(=O)N1C(=O)N(C(=O)CCC)C2(C(=O)CCC)C1NC(=O)N2C(=O)CCC
InChIInChI=1S/C20H30N4O6/c1-5-9-13(25)20-17(21-18(29)23(20)15(27)11-7-3)22(14(26)10-6-2)19(30)24(20)16(28)12-8-4/h17H,5-12H2,1-4H3,(H,21,29)
InChIKeyCSLBHKJFLRPGTL-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.12
Rot. Bonds9

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

3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 20546069) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID20546069
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCC(=O)N1C(=O)N(C(=O)CCC)C2(C(=O)CCC)C1NC(=O)N2C(=O)CCC
InChIInChI=1S/C20H30N4O6/c1-5-9-13(25)20-17(21-18(29)23(20)15(27)11-7-3)22(14(26)10-6-2)19(30)24(20)16(28)12-8-4/h17H,5-12H2,1-4H3,(H,21,29)
InChIKeyCSLBHKJFLRPGTL-UHFFFAOYSA-N
XLogP2.12
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.12
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(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 20546069) is 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCCC(=O)N1C(=O)N(C(=O)CCC)C2(C(=O)CCC)C1NC(=O)N2C(=O)CCC.
What is the InChIKey of 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is CSLBHKJFLRPGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-5-9-13(25)20-17(21-18(29)23(20)15(27)11-7-3)22(14(26)10-6-2)19(30)24(20)16(28)12-8-4/h17H,5-12H2,1-4H3,(H,21,29).
What are the key properties of 3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,3a,4,6-tetra(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 422.48 g/mol, XLogP of 2.12, 9 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(butanoyl)-1,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 20546069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).