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

C63H102N6O12 — CID 23463432

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

1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate (PubChem CID 23463432) has the molecular formula C63H102N6O12 and a molecular weight of 1135.54 g/mol. Its IUPAC name is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate
• PubChem CID: 23463432
• Molecular Formula: C63H102N6O12
• Molecular Weight: 1135.54 g/mol
• Exact Mass: 1134.76
• IUPAC Name: 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCCC)CN(CC(CCCC)OC(=O)C(=C)C)c1nc(N(CC(CCCC)OC(=O)C(=C)C)CC(CCCC)OC(=O)C(=C)C)nc(N(CC(CCCC)OC(=O)C(=C)C)CC(CCCC)OC(=O)C(=C)C)n1
• InChI: InChI=1S/C63H102N6O12/c1-19-25-31-49(76-55(70)43(7)8)37-67(38-50(32-26-20-2)77-56(71)44(9)10)61-64-62(68(39-51(33-27-21-3)78-57(72)45(11)12)40-52(34-28-22-4)79-58(73)46(13)14)66-63(65-61)69(41-53(35-29-23-5)80-59(74)47(15)16)42-54(36-30-24-6)81-60(75)48(17)18/h49-54H,7,9,11,13,15,17,19-42H2,1-6,8,10,12,14,16,18H3
• InChIKey: BNGPJWWEDRLQQO-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 206.19 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.54
LogP ≤ 5	12.36
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)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate (CID 23463432) is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate.

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

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

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

The InChIKey is BNGPJWWEDRLQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H102N6O12/c1-19-25-31-49(76-55(70)43(7)8)37-67(38-50(32-26-20-2)77-56(71)44(9)10)61-64-62(68(39-51(33-27-21-3)78-57(72)45(11)12)40-52(34-28-22-4)79-58(73)46(13)14)66-63(65-61)69(41-53(35-29-23-5)80-59(74)47(15)16)42-54(36-30-24-6)81-60(75)48(17)18/h49-54H,7,9,11,13,15,17,19-42H2,1-6,8,10,12,14,16,18H3.

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

1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate has a molecular weight of 1135.54 g/mol, XLogP of 12.36, 45 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)hexyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)hexyl]amino]hexan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).