N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide

C17H28N6O8 — CID 59257699

About N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide

N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide (PubChem CID 59257699) has the molecular formula C17H28N6O8 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide
• PubChem CID: 59257699
• Molecular Formula: C17H28N6O8
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide
• SMILES: NNC(=O)CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1NN=O
• InChI: InChI=1S/C17H28N6O8/c18-20-17(24)3-5-28-7-9-30-11-12-31-10-8-29-6-4-19-15-2-1-14(23(26)27)13-16(15)21-22-25/h1-2,13,19H,3-12,18H2,(H,20,24)(H,21,25)
• InChIKey: LEXAOFCCQYSVQD-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 188.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide?

The IUPAC name of N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide (CID 59257699) is N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide?

The canonical SMILES for N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide is NNC(=O)CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1NN=O.

What is the InChIKey of N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide?

The InChIKey is LEXAOFCCQYSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O8/c18-20-17(24)3-5-28-7-9-30-11-12-31-10-8-29-6-4-19-15-2-1-14(23(26)27)13-16(15)21-22-25/h1-2,13,19H,3-12,18H2,(H,20,24)(H,21,25).

What are the key properties of N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide?

N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide has a molecular weight of 444.45 g/mol, XLogP of 0.55, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-nitrophenyl]nitrous amide is sourced from PubChem (CID 59257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).