4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C22H42N4O10 — CID 170652583

About 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 170652583) has the molecular formula C22H42N4O10 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

• Compound Name: 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
• PubChem CID: 170652583
• Molecular Formula: C22H42N4O10
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.29
• IUPAC Name: 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
• SMILES: CCOCC(C)OCN1C(=O)N(COC(C)CO)C2C1N(COC(C)CO)C(=O)N2COC(C)CO
• InChI: InChI=1S/C22H42N4O10/c1-6-32-10-18(5)36-14-26-20-19(24(22(26)31)12-34-16(3)8-28)23(11-33-15(2)7-27)21(30)25(20)13-35-17(4)9-29/h15-20,27-29H,6-14H2,1-5H3
• InChIKey: NAYIEUYISOYFQO-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?

The IUPAC name of 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 170652583) is 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

What is the SMILES notation for 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?

The canonical SMILES for 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCOCC(C)OCN1C(=O)N(COC(C)CO)C2C1N(COC(C)CO)C(=O)N2COC(C)CO.

What is the InChIKey of 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?

The InChIKey is NAYIEUYISOYFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O10/c1-6-32-10-18(5)36-14-26-20-19(24(22(26)31)12-34-16(3)8-28)23(11-33-15(2)7-27)21(30)25(20)13-35-17(4)9-29/h15-20,27-29H,6-14H2,1-5H3.

What are the key properties of 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?

4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 522.60 g/mol, XLogP of -0.42, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethoxypropan-2-yloxymethyl)-1,3,6-tris(1-hydroxypropan-2-yloxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 170652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).