N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine

C₂₄H₃₃N₃ — CID 154963240

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine (PubChem CID 154963240) has the molecular formula C₂₄H₃₃N₃ and a molecular weight of 363.55 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine
• PubChem CID: 154963240
• Molecular Formula: C₂₄H₃₃N₃
• Molecular Weight: 363.55 g/mol
• Exact Mass: 363.27
• IUPAC Name: N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine
• SMILES: CC(C)=CCC/C(C)=C/CNCCNC(c1ccccc1)c1cccnc1
• InChI: InChI=1S/C24H33N3/c1-20(2)9-7-10-21(3)14-16-25-17-18-27-24(22-11-5-4-6-12-22)23-13-8-15-26-19-23/h4-6,8-9,11-15,19,24-25,27H,7,10,16-18H2,1-3H3/b21-14+
• InChIKey: INOOJZYRNXNQGX-KGENOOAVSA-N
• XLogP: 5.04
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine?

The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine (CID 154963240) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine.

What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine?

The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine is CC(C)=CCC/C(C)=C/CNCCNC(c1ccccc1)c1cccnc1.

What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine?

The InChIKey is INOOJZYRNXNQGX-KGENOOAVSA-N. The full InChI is InChI=1S/C24H33N3/c1-20(2)9-7-10-21(3)14-16-25-17-18-27-24(22-11-5-4-6-12-22)23-13-8-15-26-19-23/h4-6,8-9,11-15,19,24-25,27H,7,10,16-18H2,1-3H3/b21-14+.

What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine?

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 363.55 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-[phenyl(pyridin-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 154963240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154963240 — identifiers, structure, computed properties (public domain)

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