4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline

C28H33N7 — CID 90382653

IUPAC4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline
SMILESCCN(CC)c1ccc(-n2cc(/C(C)=C/C=C\c3cn(-c4ccc(N(C)C)cc4)cn3)nn2)cc1
InChIInChI=1S/C28H33N7/c1-6-33(7-2)25-15-17-27(18-16-25)35-20-28(30-31-35)22(3)9-8-10-23-19-34(21-29-23)26-13-11-24(12-14-26)32(4)5/h8-21H,6-7H2,1-5H3/b10-8-,22-9+
InChIKeyGNFXPWWRRCHOBG-SHBGUXHWSA-N
MW467.62 g/mol
LogP5.48
Rot. Bonds9

About 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline

4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline (PubChem CID 90382653) has the molecular formula C28H33N7 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline
PubChem CID90382653
Molecular FormulaC28H33N7
Molecular Weight467.62 g/mol
Exact Mass467.28
IUPAC Name4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline
SMILESCCN(CC)c1ccc(-n2cc(/C(C)=C/C=C\c3cn(-c4ccc(N(C)C)cc4)cn3)nn2)cc1
InChIInChI=1S/C28H33N7/c1-6-33(7-2)25-15-17-27(18-16-25)35-20-28(30-31-35)22(3)9-8-10-23-19-34(21-29-23)26-13-11-24(12-14-26)32(4)5/h8-21H,6-7H2,1-5H3/b10-8-,22-9+
InChIKeyGNFXPWWRRCHOBG-SHBGUXHWSA-N
XLogP5.48
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline (CID 90382653) is 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline is CCN(CC)c1ccc(-n2cc(/C(C)=C/C=C\c3cn(-c4ccc(N(C)C)cc4)cn3)nn2)cc1.
What is the InChIKey of 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline?
The InChIKey is GNFXPWWRRCHOBG-SHBGUXHWSA-N. The full InChI is InChI=1S/C28H33N7/c1-6-33(7-2)25-15-17-27(18-16-25)35-20-28(30-31-35)22(3)9-8-10-23-19-34(21-29-23)26-13-11-24(12-14-26)32(4)5/h8-21H,6-7H2,1-5H3/b10-8-,22-9+.
What are the key properties of 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline?
4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline has a molecular weight of 467.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z,3E)-4-[1-[4-(diethylamino)phenyl]triazol-4-yl]penta-1,3-dienyl]imidazol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 90382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).