1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

C33H59N7O10 — CID 91082935

About 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 91082935) has the molecular formula C33H59N7O10 and a molecular weight of 713.87 g/mol. Its IUPAC name is 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 91082935
• Molecular Formula: C33H59N7O10
• Molecular Weight: 713.87 g/mol
• Exact Mass: 713.43
• IUPAC Name: 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CCCCC12N(COC)C(=O)N(COC)C1(CCCC)N(CC(C)C)C(=O)N2COCCn1c(=O)n(CCO)c(=O)n(CCOC(C)C)c1=O
• InChI: InChI=1S/C33H59N7O10/c1-9-11-13-32-33(14-12-10-2,39(23-48-8)31(46)38(32)22-47-7)40(30(45)37(32)21-25(3)4)24-49-19-16-35-27(42)34(15-18-41)28(43)36(29(35)44)17-20-50-26(5)6/h25-26,41H,9-24H2,1-8H3
• InChIKey: ZEQRQWNBSAATBG-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 170.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.87
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 91082935) is 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is CCCCC12N(COC)C(=O)N(COC)C1(CCCC)N(CC(C)C)C(=O)N2COCCn1c(=O)n(CCO)c(=O)n(CCOC(C)C)c1=O.

What is the InChIKey of 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is ZEQRQWNBSAATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N7O10/c1-9-11-13-32-33(14-12-10-2,39(23-48-8)31(46)38(32)22-47-7)40(30(45)37(32)21-25(3)4)24-49-19-16-35-27(42)34(15-18-41)28(43)36(29(35)44)17-20-50-26(5)6/h25-26,41H,9-24H2,1-8H3.

What are the key properties of 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 713.87 g/mol, XLogP of 1.68, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3a,6a-dibutyl-4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxoimidazo[4,5-d]imidazol-3-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 91082935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).