1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione

C36H42N12O12 — CID 156632553

About 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 156632553) has the molecular formula C36H42N12O12 and a molecular weight of 834.80 g/mol. Its IUPAC name is 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 156632553
• Molecular Formula: C36H42N12O12
• Molecular Weight: 834.80 g/mol
• Exact Mass: 834.30
• IUPAC Name: 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: C=CCn1c(=O)n(CC=C)c(=O)n(CCn2c(=O)n(CCn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c(=O)n(CCn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c2=O)c1=O
• InChI: InChI=1S/C36H42N12O12/c1-7-13-37-25(49)38(14-8-2)29(53)43(28(37)52)19-22-46-34(58)47(23-20-44-30(54)39(15-9-3)26(50)40(16-10-4)31(44)55)36(60)48(35(46)59)24-21-45-32(56)41(17-11-5)27(51)42(18-12-6)33(45)57/h7-12H,1-6,13-24H2
• InChIKey: FQGKKYDQFZKBGM-UHFFFAOYSA-N
• XLogP: -5.16
• TPSA: 264.00 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.80
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 156632553) is 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCn2c(=O)n(CCn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c(=O)n(CCn3c(=O)n(CC=C)c(=O)n(CC=C)c3=O)c2=O)c1=O.

What is the InChIKey of 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is FQGKKYDQFZKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N12O12/c1-7-13-37-25(49)38(14-8-2)29(53)43(28(37)52)19-22-46-34(58)47(23-20-44-30(54)39(15-9-3)26(50)40(16-10-4)31(44)55)36(60)48(35(46)59)24-21-45-32(56)41(17-11-5)27(51)42(18-12-6)33(45)57/h7-12H,1-6,13-24H2.

What are the key properties of 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione?

1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 834.80 g/mol, XLogP of -5.16, 21 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-tris[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 156632553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).