1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione

C20H36N4O6 — CID 59141656

IUPAC1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(COC/C=C/COC)C2(CC)N(COC)C(=O)N(COC)C12CC
InChIInChI=1S/C20H36N4O6/c1-7-19-20(8-2,23(15-29-6)18(26)22(19)14-28-5)24(17(25)21(19)9-3)16-30-13-11-10-12-27-4/h10-11H,7-9,12-16H2,1-6H3/b11-10+
InChIKeyHTXKOPRINYHCGJ-ZHACJKMWSA-N
MW428.53 g/mol
LogP2.08
Rot. Bonds13

About 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione

1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 59141656) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione
PubChem CID59141656
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Name1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(COC/C=C/COC)C2(CC)N(COC)C(=O)N(COC)C12CC
InChIInChI=1S/C20H36N4O6/c1-7-19-20(8-2,23(15-29-6)18(26)22(19)14-28-5)24(17(25)21(19)9-3)16-30-13-11-10-12-27-4/h10-11H,7-9,12-16H2,1-6H3/b11-10+
InChIKeyHTXKOPRINYHCGJ-ZHACJKMWSA-N
XLogP2.08
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione (CID 59141656) is 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione is CCN1C(=O)N(COC/C=C/COC)C2(CC)N(COC)C(=O)N(COC)C12CC.
What is the InChIKey of 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is HTXKOPRINYHCGJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-7-19-20(8-2,23(15-29-6)18(26)22(19)14-28-5)24(17(25)21(19)9-3)16-30-13-11-10-12-27-4/h10-11H,7-9,12-16H2,1-6H3/b11-10+.
What are the key properties of 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione?
1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 428.53 g/mol, XLogP of 2.08, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a,6a-triethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4,6-bis(methoxymethyl)imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 59141656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).