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

C51H78N6O12 — CID 23463414

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

1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate (PubChem CID 23463414) has the molecular formula C51H78N6O12 and a molecular weight of 967.21 g/mol. Its IUPAC name is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate
• PubChem CID: 23463414
• Molecular Formula: C51H78N6O12
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.57
• IUPAC Name: 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CC)CN(CC(CC)OC(=O)C(=C)C)c1nc(N(CC(CC)OC(=O)C(=C)C)CC(CC)OC(=O)C(=C)C)nc(N(CC(CC)OC(=O)C(=C)C)CC(CC)OC(=O)C(=C)C)n1
• InChI: InChI=1S/C51H78N6O12/c1-19-37(64-43(58)31(7)8)25-55(26-38(20-2)65-44(59)32(9)10)49-52-50(56(27-39(21-3)66-45(60)33(11)12)28-40(22-4)67-46(61)34(13)14)54-51(53-49)57(29-41(23-5)68-47(62)35(15)16)30-42(24-6)69-48(63)36(17)18/h37-42H,7,9,11,13,15,17,19-30H2,1-6,8,10,12,14,16,18H3
• InChIKey: OMKWRLUPKMWNHH-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 206.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	7.68
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-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate (CID 23463414) is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate.

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

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

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

The InChIKey is OMKWRLUPKMWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N6O12/c1-19-37(64-43(58)31(7)8)25-55(26-38(20-2)65-44(59)32(9)10)49-52-50(56(27-39(21-3)66-45(60)33(11)12)28-40(22-4)67-46(61)34(13)14)54-51(53-49)57(29-41(23-5)68-47(62)35(15)16)30-42(24-6)69-48(63)36(17)18/h37-42H,7,9,11,13,15,17,19-30H2,1-6,8,10,12,14,16,18H3.

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

1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 967.21 g/mol, XLogP of 7.68, 33 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-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)butyl]amino]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).