2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C21H31N3 — CID 90123258

IUPAC2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCN(/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1)CCCC
InChIInChI=1S/C21H31N3/c1-5-7-10-24(11-8-6-2)12-9-18-13-19(20(16-22)17-23)15-21(3,4)14-18/h9,12-13H,5-8,10-11,14-15H2,1-4H3/b12-9+
InChIKeyMESRTEQTGVMPMT-FMIVXFBMSA-N
MW325.50 g/mol
LogP5.49
Rot. Bonds8

About 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 90123258) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID90123258
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCN(/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1)CCCC
InChIInChI=1S/C21H31N3/c1-5-7-10-24(11-8-6-2)12-9-18-13-19(20(16-22)17-23)15-21(3,4)14-18/h9,12-13H,5-8,10-11,14-15H2,1-4H3/b12-9+
InChIKeyMESRTEQTGVMPMT-FMIVXFBMSA-N
XLogP5.49
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.49
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-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 90123258) is 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCCCN(/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1)CCCC.
What is the InChIKey of 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is MESRTEQTGVMPMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H31N3/c1-5-7-10-24(11-8-6-2)12-9-18-13-19(20(16-22)17-23)15-21(3,4)14-18/h9,12-13H,5-8,10-11,14-15H2,1-4H3/b12-9+.
What are the key properties of 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 325.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(dibutylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 90123258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).