3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate

C45H66N6O12 — CID 23463408

About 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate

3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate (PubChem CID 23463408) has the molecular formula C45H66N6O12 and a molecular weight of 883.05 g/mol. Its IUPAC name is 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate
• PubChem CID: 23463408
• Molecular Formula: C45H66N6O12
• Molecular Weight: 883.05 g/mol
• Exact Mass: 882.47
• IUPAC Name: 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCN(CCCOC(=O)C(=C)C)c1nc(N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C)nc(N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C)n1
• InChI: InChI=1S/C45H66N6O12/c1-31(2)37(52)58-25-13-19-49(20-14-26-59-38(53)32(3)4)43-46-44(50(21-15-27-60-39(54)33(5)6)22-16-28-61-40(55)34(7)8)48-45(47-43)51(23-17-29-62-41(56)35(9)10)24-18-30-63-42(57)36(11)12/h1,3,5,7,9,11,13-30H2,2,4,6,8,10,12H3
• InChIKey: JXZLLMCBRIEUPV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 206.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.05
LogP ≤ 5	5.35
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate (CID 23463408) is 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN(CCCOC(=O)C(=C)C)c1nc(N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C)nc(N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C)n1.

What is the InChIKey of 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate?

The InChIKey is JXZLLMCBRIEUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O12/c1-31(2)37(52)58-25-13-19-49(20-14-26-59-38(53)32(3)4)43-46-44(50(21-15-27-60-39(54)33(5)6)22-16-28-61-40(55)34(7)8)48-45(47-43)51(23-17-29-62-41(56)35(9)10)24-18-30-63-42(57)36(11)12/h1,3,5,7,9,11,13-30H2,2,4,6,8,10,12H3.

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

3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate has a molecular weight of 883.05 g/mol, XLogP of 5.35, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,6-bis[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[3-(2-methylprop-2-enoyloxy)propyl]amino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 23463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).