3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione

C17H24N4O2 — CID 122583244

IUPAC3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)C1N(CC=C)C(=O)N2CC=C
InChIInChI=1S/C17H24N4O2/c1-6-10-18-14-17(5,20(12-8-3)15(18)22)21(13-9-4)16(23)19(14)11-7-2/h6-9,14H,1-4,10-13H2,5H3
InChIKeyPQHDIOHLEAMOQK-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.25
Rot. Bonds8

About 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione

3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122583244) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione
PubChem CID122583244
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione
SMILESC=CCN1C(=O)N(CC=C)C2(C)C1N(CC=C)C(=O)N2CC=C
InChIInChI=1S/C17H24N4O2/c1-6-10-18-14-17(5,20(12-8-3)15(18)22)21(13-9-4)16(23)19(14)11-7-2/h6-9,14H,1-4,10-13H2,5H3
InChIKeyPQHDIOHLEAMOQK-UHFFFAOYSA-N
XLogP2.25
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione (CID 122583244) is 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione is C=CCN1C(=O)N(CC=C)C2(C)C1N(CC=C)C(=O)N2CC=C.
What is the InChIKey of 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is PQHDIOHLEAMOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-6-10-18-14-17(5,20(12-8-3)15(18)22)21(13-9-4)16(23)19(14)11-7-2/h6-9,14H,1-4,10-13H2,5H3.
What are the key properties of 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione?
3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 316.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-1,3,4,6-tetrakis(prop-2-enyl)-6aH-imidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122583244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).