2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile

C₂₅H₄₁N₃ — CID 25093736

About 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 25093736) has the molecular formula C₂₅H₄₁N₃ and a molecular weight of 383.62 g/mol. Its IUPAC name is 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
• PubChem CID: 25093736
• Molecular Formula: C₂₅H₄₁N₃
• Molecular Weight: 383.62 g/mol
• Exact Mass: 383.33
• IUPAC Name: 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
• SMILES: CCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(C#N)C#N)CCC1
• InChI: InChI=1S/C25H41N3/c1-5-9-12-21(7-3)19-28(20-22(8-4)13-10-6-2)25-15-11-14-23(16-25)24(17-26)18-27/h16,21-22H,5-15,19-20H2,1-4H3
• InChIKey: XQZJNBKCUGVFOA-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.62
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?

The IUPAC name of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile (CID 25093736) is 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile is CCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(C#N)C#N)CCC1.

What is the InChIKey of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?

The InChIKey is XQZJNBKCUGVFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3/c1-5-9-12-21(7-3)19-28(20-22(8-4)13-10-6-2)25-15-11-14-23(16-25)24(17-26)18-27/h16,21-22H,5-15,19-20H2,1-4H3.

What are the key properties of 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?

2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 383.62 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 25093736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25093736 — identifiers, structure, computed properties (public domain)

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