1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate

C39H54N6O12 — CID 23463420

About 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate

1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate (PubChem CID 23463420) has the molecular formula C39H54N6O12 and a molecular weight of 798.89 g/mol. Its IUPAC name is 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate.

Molecular Properties

• Compound Name: 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate
• PubChem CID: 23463420
• Molecular Formula: C39H54N6O12
• Molecular Weight: 798.89 g/mol
• Exact Mass: 798.38
• IUPAC Name: 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate
• SMILES: C=CC(=O)OC(C)CN(CC(C)OC(=O)C=C)c1nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C=C)nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C=C)n1
• InChI: InChI=1S/C39H54N6O12/c1-13-31(46)52-25(7)19-43(20-26(8)53-32(47)14-2)37-40-38(44(21-27(9)54-33(48)15-3)22-28(10)55-34(49)16-4)42-39(41-37)45(23-29(11)56-35(50)17-5)24-30(12)57-36(51)18-6/h13-18,25-30H,1-6,19-24H2,7-12H3
• InChIKey: JNJBDWCEEULTKW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 206.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate?

The IUPAC name of 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate (CID 23463420) is 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate.

What is the SMILES notation for 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate?

The canonical SMILES for 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)CN(CC(C)OC(=O)C=C)c1nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C=C)nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C=C)n1.

What is the InChIKey of 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate?

The InChIKey is JNJBDWCEEULTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O12/c1-13-31(46)52-25(7)19-43(20-26(8)53-32(47)14-2)37-40-38(44(21-27(9)54-33(48)15-3)22-28(10)55-34(49)16-4)42-39(41-37)45(23-29(11)56-35(50)17-5)24-30(12)57-36(51)18-6/h13-18,25-30H,1-6,19-24H2,7-12H3.

What are the key properties of 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate?

1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate has a molecular weight of 798.89 g/mol, XLogP of 3.00, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4,6-bis[bis(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl prop-2-enoate is sourced from PubChem (CID 23463420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).