2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C25H31N3O — CID 101240821

IUPAC2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+
InChIKeyVKKZCMNBHXEHFR-BQYQJAHWSA-N
MW389.54 g/mol
LogP5.75
Rot. Bonds9

About 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 101240821) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID101240821
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+
InChIKeyVKKZCMNBHXEHFR-BQYQJAHWSA-N
XLogP5.75
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 101240821) is 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(NCCCCCCO)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is VKKZCMNBHXEHFR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H31N3O/c1-25(2)16-21(15-22(17-25)23(18-26)19-27)8-7-20-9-11-24(12-10-20)28-13-5-3-4-6-14-29/h7-12,15,28-29H,3-6,13-14,16-17H2,1-2H3/b8-7+.
What are the key properties of 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 389.54 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[4-(6-hydroxyhexylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 101240821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).