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

C25H41N3 — CID 25093736

IUPAC2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(C#N)C#N)CCC1
InChIInChI=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
InChIKeyXQZJNBKCUGVFOA-UHFFFAOYSA-N
MW383.62 g/mol
LogP7.13
Rot. Bonds13

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 Name2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID25093736
Molecular FormulaC25H41N3
Molecular Weight383.62 g/mol
Exact Mass383.33
IUPAC Name2-[3-[bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)C1=CC(=C(C#N)C#N)CCC1
InChIInChI=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
InChIKeyXQZJNBKCUGVFOA-UHFFFAOYSA-N
XLogP7.13
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).