[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate

C14H22N4O6 — CID 708399

IUPAC[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
SMILESCCN1C(=O)N(COC(C)=O)C2C1N(CC)C(=O)N2COC(C)=O
InChIInChI=1S/C14H22N4O6/c1-5-15-11-12(17(13(15)21)7-23-9(3)19)18(8-24-10(4)20)14(22)16(11)6-2/h11-12H,5-8H2,1-4H3
InChIKeyIXWMNGRLIVMPHW-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.19
Rot. Bonds6

About [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate

[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate (PubChem CID 708399) has the molecular formula C14H22N4O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
PubChem CID708399
Molecular FormulaC14H22N4O6
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
SMILESCCN1C(=O)N(COC(C)=O)C2C1N(CC)C(=O)N2COC(C)=O
InChIInChI=1S/C14H22N4O6/c1-5-15-11-12(17(13(15)21)7-23-9(3)19)18(8-24-10(4)20)14(22)16(11)6-2/h11-12H,5-8H2,1-4H3
InChIKeyIXWMNGRLIVMPHW-UHFFFAOYSA-N
XLogP0.19
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate (CID 708399) is [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate is CCN1C(=O)N(COC(C)=O)C2C1N(CC)C(=O)N2COC(C)=O.
What is the InChIKey of [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate?
The InChIKey is IXWMNGRLIVMPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O6/c1-5-15-11-12(17(13(15)21)7-23-9(3)19)18(8-24-10(4)20)14(22)16(11)6-2/h11-12H,5-8H2,1-4H3.
What are the key properties of [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate?
[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate has a molecular weight of 342.35 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate is sourced from PubChem (CID 708399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).