1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

C35H57N11O16S2 — CID 59141670

About 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59141670) has the molecular formula C35H57N11O16S2 and a molecular weight of 952.04 g/mol. Its IUPAC name is 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 59141670
• Molecular Formula: C35H57N11O16S2
• Molecular Weight: 952.04 g/mol
• Exact Mass: 951.34
• IUPAC Name: 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: COCCn1c(=O)n(CCO)c(=O)n(CCOCN2C(=O)N(COC)C3C2N(COC)C(=O)N3COC2CSC(OCCN3C(=O)N(COC)C4C3N(COC)C(=O)N4C)CS2)c1=O
• InChI: InChI=1S/C35H57N11O16S2/c1-36-25-26(42(18-57-4)29(36)48)37(30(49)41(25)17-56-3)10-14-61-23-15-64-24(16-63-23)62-22-46-28-27(43(19-58-5)35(46)54)45(34(53)44(28)20-59-6)21-60-13-9-40-32(51)38(7-11-47)31(50)39(33(40)52)8-12-55-2/h23-28,47H,7-22H2,1-6H3
• InChIKey: GVXFFTIZLJNQSE-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 254.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.04
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 59141670) is 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is COCCn1c(=O)n(CCO)c(=O)n(CCOCN2C(=O)N(COC)C3C2N(COC)C(=O)N3COC2CSC(OCCN3C(=O)N(COC)C4C3N(COC)C(=O)N4C)CS2)c1=O.

What is the InChIKey of 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is GVXFFTIZLJNQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N11O16S2/c1-36-25-26(42(18-57-4)29(36)48)37(30(49)41(25)17-56-3)10-14-61-23-15-64-24(16-63-23)62-22-46-28-27(43(19-58-5)35(46)54)45(34(53)44(28)20-59-6)21-60-13-9-40-32(51)38(7-11-47)31(50)39(33(40)52)8-12-55-2/h23-28,47H,7-22H2,1-6H3.

What are the key properties of 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione?

1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 952.04 g/mol, XLogP of -2.79, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-[[5-[2-[3,6-bis(methoxymethyl)-1-methyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethoxy]-1,4-dithian-2-yl]oxymethyl]-1,4-bis(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59141670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).