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

C31H55N7O10 — CID 91322601

About 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 91322601) has the molecular formula C31H55N7O10 and a molecular weight of 685.82 g/mol. Its IUPAC name is 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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: 91322601
• Molecular Formula: C31H55N7O10
• Molecular Weight: 685.82 g/mol
• Exact Mass: 685.40
• IUPAC Name: 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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: CCCC12N(COC)C(=O)N(COC)C1(CCC)N(CC(C)C)C(=O)N2COCCn1c(=O)n(CCO)c(=O)n(CCOC(C)C)c1=O
• InChI: InChI=1S/C31H55N7O10/c1-9-11-30-31(12-10-2,37(21-46-8)29(44)36(30)20-45-7)38(28(43)35(30)19-23(3)4)22-47-17-14-33-25(40)32(13-16-39)26(41)34(27(33)42)15-18-48-24(5)6/h23-24,39H,9-22H2,1-8H3
• InChIKey: RATWPTNEHJLIMY-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 170.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.82
LogP ≤ 5	0.89
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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 91322601) is 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 CCCC12N(COC)C(=O)N(COC)C1(CCC)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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 RATWPTNEHJLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N7O10/c1-9-11-30-31(12-10-2,37(21-46-8)29(44)36(30)20-45-7)38(28(43)35(30)19-23(3)4)22-47-17-14-33-25(40)32(13-16-39)26(41)34(27(33)42)15-18-48-24(5)6/h23-24,39H,9-22H2,1-8H3.

What are the key properties of 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 685.82 g/mol, XLogP of 0.89, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4,6-bis(methoxymethyl)-1-(2-methylpropyl)-2,5-dioxo-3a,6a-dipropylimidazo[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 91322601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).