3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C20H38N4O6 — CID 137402364

IUPAC3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCOCN1C(=O)N(COCCCC)C2C1N(CO)C(=O)N2COCCCC
InChIInChI=1S/C20H38N4O6/c1-4-7-10-28-14-22-17-18(24(20(22)27)16-30-12-9-6-3)23(15-29-11-8-5-2)19(26)21(17)13-25/h17-18,25H,4-16H2,1-3H3
InChIKeyZOFPETQMBXZGNV-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.39
Rot. Bonds16

About 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 137402364) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID137402364
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Name3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCCCOCN1C(=O)N(COCCCC)C2C1N(CO)C(=O)N2COCCCC
InChIInChI=1S/C20H38N4O6/c1-4-7-10-28-14-22-17-18(24(20(22)27)16-30-12-9-6-3)23(15-29-11-8-5-2)19(26)21(17)13-25/h17-18,25H,4-16H2,1-3H3
InChIKeyZOFPETQMBXZGNV-UHFFFAOYSA-N
XLogP2.39
TPSA95.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 137402364) is 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCCCOCN1C(=O)N(COCCCC)C2C1N(CO)C(=O)N2COCCCC.
What is the InChIKey of 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is ZOFPETQMBXZGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-4-7-10-28-14-22-17-18(24(20(22)27)16-30-12-9-6-3)23(15-29-11-8-5-2)19(26)21(17)13-25/h17-18,25H,4-16H2,1-3H3.
What are the key properties of 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 430.55 g/mol, XLogP of 2.39, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-tris(butoxymethyl)-1-(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 137402364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).