[(E)-[amino-(dioctylamino)methylidene]amino] acetate

C₁₉H₃₉N₃O₂ — CID 141045038

About [(E)-[amino-(dioctylamino)methylidene]amino] acetate

[(E)-[amino-(dioctylamino)methylidene]amino] acetate (PubChem CID 141045038) has the molecular formula C₁₉H₃₉N₃O₂ and a molecular weight of 341.54 g/mol. Its IUPAC name is [(E)-[amino-(dioctylamino)methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[amino-(dioctylamino)methylidene]amino] acetate
• PubChem CID: 141045038
• Molecular Formula: C₁₉H₃₉N₃O₂
• Molecular Weight: 341.54 g/mol
• Exact Mass: 341.30
• IUPAC Name: [(E)-[amino-(dioctylamino)methylidene]amino] acetate
• SMILES: CCCCCCCCN(CCCCCCCC)/C(N)=N/OC(C)=O
• InChI: InChI=1S/C19H39N3O2/c1-4-6-8-10-12-14-16-22(19(20)21-24-18(3)23)17-15-13-11-9-7-5-2/h4-17H2,1-3H3,(H2,20,21)
• InChIKey: YITKXWYUULSVRV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(dioctylamino)methylidene]amino] acetate?

The IUPAC name of [(E)-[amino-(dioctylamino)methylidene]amino] acetate (CID 141045038) is [(E)-[amino-(dioctylamino)methylidene]amino] acetate.

What is the SMILES notation for [(E)-[amino-(dioctylamino)methylidene]amino] acetate?

The canonical SMILES for [(E)-[amino-(dioctylamino)methylidene]amino] acetate is CCCCCCCCN(CCCCCCCC)/C(N)=N/OC(C)=O.

What is the InChIKey of [(E)-[amino-(dioctylamino)methylidene]amino] acetate?

The InChIKey is YITKXWYUULSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O2/c1-4-6-8-10-12-14-16-22(19(20)21-24-18(3)23)17-15-13-11-9-7-5-2/h4-17H2,1-3H3,(H2,20,21).

What are the key properties of [(E)-[amino-(dioctylamino)methylidene]amino] acetate?

[(E)-[amino-(dioctylamino)methylidene]amino] acetate has a molecular weight of 341.54 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[amino-(dioctylamino)methylidene]amino] acetate is sourced from PubChem (CID 141045038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141045038 — identifiers, structure, computed properties (public domain)

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