2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile

C18H17N3 — CID 101221562

IUPAC2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C18H17N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h3-13H,1-2H3/b4-3+,7-5+,8-6+
InChIKeySZLDPNWFLPNDSQ-OKWWDJPNSA-N
MW275.36 g/mol
LogP3.85
Rot. Bonds5

About 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile

2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile (PubChem CID 101221562) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile
PubChem CID101221562
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C/C=C(C#N)C#N)cc1
InChIInChI=1S/C18H17N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h3-13H,1-2H3/b4-3+,7-5+,8-6+
InChIKeySZLDPNWFLPNDSQ-OKWWDJPNSA-N
XLogP3.85
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile (CID 101221562) is 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile is CN(C)c1ccc(/C=C/C=C/C=C/C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile?
The InChIKey is SZLDPNWFLPNDSQ-OKWWDJPNSA-N. The full InChI is InChI=1S/C18H17N3/c1-21(2)18-12-10-16(11-13-18)8-6-4-3-5-7-9-17(14-19)15-20/h3-13H,1-2H3/b4-3+,7-5+,8-6+.
What are the key properties of 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile?
2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile has a molecular weight of 275.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]propanedinitrile is sourced from PubChem (CID 101221562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).