N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine

C₂₀H₄₀N₂ — CID 170027354

About N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine

N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine (PubChem CID 170027354) has the molecular formula C₂₀H₄₀N₂ and a molecular weight of 308.55 g/mol. Its IUPAC name is N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine.

Molecular Properties

• Compound Name: N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine
• PubChem CID: 170027354
• Molecular Formula: C₂₀H₄₀N₂
• Molecular Weight: 308.55 g/mol
• Exact Mass: 308.32
• IUPAC Name: N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine
• SMILES: C=CCCCCC(C)C(=C)NCCCCCCCCNCC
• InChI: InChI=1S/C20H40N2/c1-5-7-8-13-16-19(3)20(4)22-18-15-12-10-9-11-14-17-21-6-2/h5,19,21-22H,1,4,6-18H2,2-3H3
• InChIKey: GADMMIKXJLQRGA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?

The IUPAC name of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine (CID 170027354) is N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine.

What is the SMILES notation for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?

The canonical SMILES for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine is C=CCCCCC(C)C(=C)NCCCCCCCCNCC.

What is the InChIKey of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?

The InChIKey is GADMMIKXJLQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2/c1-5-7-8-13-16-19(3)20(4)22-18-15-12-10-9-11-14-17-21-6-2/h5,19,21-22H,1,4,6-18H2,2-3H3.

What are the key properties of N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine?

N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine has a molecular weight of 308.55 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-(3-methylnona-1,8-dien-2-yl)octane-1,8-diamine is sourced from PubChem (CID 170027354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170027354 — identifiers, structure, computed properties (public domain)

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