[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C28H51N3O6 — CID 122416855

About [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 122416855) has the molecular formula C28H51N3O6 and a molecular weight of 525.73 g/mol. Its IUPAC name is [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 122416855
• Molecular Formula: C28H51N3O6
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.38
• IUPAC Name: [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OC(CN(C)CCCCCC)CN(C)CCCCCC
• InChI: InChI=1S/C28H51N3O6/c1-8-12-14-16-18-30(6)20-24(21-31(7)19-17-15-13-9-2)37-27(34)29-28(5,22-35-25(32)10-3)23-36-26(33)11-4/h10-11,24H,3-4,8-9,12-23H2,1-2,5-7H3,(H,29,34)
• InChIKey: GTZLJTKKHWHDAO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 122416855) is [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OC(CN(C)CCCCCC)CN(C)CCCCCC.

What is the InChIKey of [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is GTZLJTKKHWHDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O6/c1-8-12-14-16-18-30(6)20-24(21-31(7)19-17-15-13-9-2)37-27(34)29-28(5,22-35-25(32)10-3)23-36-26(33)11-4/h10-11,24H,3-4,8-9,12-23H2,1-2,5-7H3,(H,29,34).

What are the key properties of [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 525.73 g/mol, XLogP of 4.32, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 122416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).