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

C57H90N6O12 — CID 23463427

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

[3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (PubChem CID 23463427) has the molecular formula C57H90N6O12 and a molecular weight of 1051.38 g/mol. Its IUPAC name is [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
• PubChem CID: 23463427
• Molecular Formula: C57H90N6O12
• Molecular Weight: 1051.38 g/mol
• Exact Mass: 1050.66
• IUPAC Name: [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)(C)CN(CC(C)(C)COC(=O)C(=C)C)c1nc(N(CC(C)(C)COC(=O)C(=C)C)CC(C)(C)COC(=O)C(=C)C)nc(N(CC(C)(C)COC(=O)C(=C)C)CC(C)(C)COC(=O)C(=C)C)n1
• InChI: InChI=1S/C57H90N6O12/c1-37(2)43(64)70-31-52(13,14)25-61(26-53(15,16)32-71-44(65)38(3)4)49-58-50(62(27-54(17,18)33-72-45(66)39(5)6)28-55(19,20)34-73-46(67)40(7)8)60-51(59-49)63(29-56(21,22)35-74-47(68)41(9)10)30-57(23,24)36-75-48(69)42(11)12/h1,3,5,7,9,11,25-36H2,2,4,6,8,10,12-24H3
• InChIKey: KMTMRUMPBJQXLC-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 206.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.38
LogP ≤ 5	9.16
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 [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (CID 23463427) is [3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

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

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

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

The InChIKey is KMTMRUMPBJQXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N6O12/c1-37(2)43(64)70-31-52(13,14)25-61(26-53(15,16)32-71-44(65)38(3)4)49-58-50(62(27-54(17,18)33-72-45(66)39(5)6)28-55(19,20)34-73-46(67)40(7)8)60-51(59-49)63(29-56(21,22)35-74-47(68)41(9)10)30-57(23,24)36-75-48(69)42(11)12/h1,3,5,7,9,11,25-36H2,2,4,6,8,10,12-24H3.

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

[3-[[4,6-bis[bis[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate has a molecular weight of 1051.38 g/mol, XLogP of 9.16, 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[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23463427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).