[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium

C28H24N2P+ — CID 6025249

IUPAC[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium
SMILESN#C/C(=C\NCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2P/c29-21-28(23-30-22-24-13-5-1-6-14-24)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,30H,22H2/q+1/b28-23+
InChIKeyCJHMYOVFBWCHPE-WEMUOSSPSA-N
MW419.49 g/mol
LogP5.14
Rot. Bonds7

About [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium

[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium (PubChem CID 6025249) has the molecular formula C28H24N2P+ and a molecular weight of 419.49 g/mol. Its IUPAC name is [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium
PubChem CID6025249
Molecular FormulaC28H24N2P+
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium
SMILESN#C/C(=C\NCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2P/c29-21-28(23-30-22-24-13-5-1-6-14-24)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,30H,22H2/q+1/b28-23+
InChIKeyCJHMYOVFBWCHPE-WEMUOSSPSA-N
XLogP5.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium (CID 6025249) is [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium is N#C/C(=C\NCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium?
The InChIKey is CJHMYOVFBWCHPE-WEMUOSSPSA-N. The full InChI is InChI=1S/C28H24N2P/c29-21-28(23-30-22-24-13-5-1-6-14-24)31(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,30H,22H2/q+1/b28-23+.
What are the key properties of [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium?
[(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium has a molecular weight of 419.49 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzylamino)-1-cyanoethenyl]-triphenylphosphanium is sourced from PubChem (CID 6025249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).