1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate

C28H55N3O6 — CID 171814534

About 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate

1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate (PubChem CID 171814534) has the molecular formula C28H55N3O6 and a molecular weight of 529.76 g/mol. Its IUPAC name is 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate
• PubChem CID: 171814534
• Molecular Formula: C28H55N3O6
• Molecular Weight: 529.76 g/mol
• Exact Mass: 529.41
• IUPAC Name: 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate
• SMILES: CCCCCCC(CN(CCCCCOC(=O)CC(C)(O)CC(=O)OCC)CC(N)CCCCC)N=O
• InChI: InChI=1S/C28H55N3O6/c1-5-8-10-13-17-25(30-35)23-31(22-24(29)16-12-9-6-2)18-14-11-15-19-37-27(33)21-28(4,34)20-26(32)36-7-3/h24-25,34H,5-23,29H2,1-4H3
• InChIKey: CWJXKVZWKHTCCZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.76
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate?

The IUPAC name of 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate (CID 171814534) is 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate.

What is the SMILES notation for 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate?

The canonical SMILES for 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate is CCCCCCC(CN(CCCCCOC(=O)CC(C)(O)CC(=O)OCC)CC(N)CCCCC)N=O.

What is the InChIKey of 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate?

The InChIKey is CWJXKVZWKHTCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N3O6/c1-5-8-10-13-17-25(30-35)23-31(22-24(29)16-12-9-6-2)18-14-11-15-19-37-27(33)21-28(4,34)20-26(32)36-7-3/h24-25,34H,5-23,29H2,1-4H3.

What are the key properties of 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate?

1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate has a molecular weight of 529.76 g/mol, XLogP of 5.11, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 171814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).