[3-(diethylamino)phenyl]-triphenylphosphanium

C28H29NP+ — CID 159197877

IUPAC[3-(diethylamino)phenyl]-triphenylphosphanium
SMILESCCN(CC)c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H29NP/c1-3-29(4-2)24-15-14-22-28(23-24)30(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23H,3-4H2,1-2H3/q+1
InChIKeyBUCBNLUGKICWJH-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.15
Rot. Bonds7

About [3-(diethylamino)phenyl]-triphenylphosphanium

[3-(diethylamino)phenyl]-triphenylphosphanium (PubChem CID 159197877) has the molecular formula C28H29NP+ and a molecular weight of 410.52 g/mol. Its IUPAC name is [3-(diethylamino)phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-(diethylamino)phenyl]-triphenylphosphanium
PubChem CID159197877
Molecular FormulaC28H29NP+
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name[3-(diethylamino)phenyl]-triphenylphosphanium
SMILESCCN(CC)c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H29NP/c1-3-29(4-2)24-15-14-22-28(23-24)30(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23H,3-4H2,1-2H3/q+1
InChIKeyBUCBNLUGKICWJH-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(diethylamino)phenyl]-triphenylphosphanium with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[3-(diethylamino)phenyl]propyl]-N,N-diethylaniline
CID 70890902
N,N-diethylaniline
CID 7061
N,N-diethylaniline;hydrazine
CID 161037544
CID 161146216
CID 161146216
dichloromethane;N,N-diethylaniline
CID 157472052
boric acid;dodecakis(N,N-diethylaniline)
CID 172757601
N,N-diethyl-3-(phenoxymethyl)aniline
CID 54126573
[4-(dibutylamino)phenyl]-triphenylphosphanium
CID 102170052
N,N-diethylaniline;N,N,3-trimethylaniline
CID 67788378
tetraphenylphosphanium;trifluorophosphane
CID 175419552
3-(1-aminopropan-2-yl)-N,N-diethylaniline
CID 117295299
1-N,3-N,3-N-triethylbenzene-1,3-diamine
CID 67930616

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)phenyl]-triphenylphosphanium?
The IUPAC name of [3-(diethylamino)phenyl]-triphenylphosphanium (CID 159197877) is [3-(diethylamino)phenyl]-triphenylphosphanium.
What is the SMILES notation for [3-(diethylamino)phenyl]-triphenylphosphanium?
The canonical SMILES for [3-(diethylamino)phenyl]-triphenylphosphanium is CCN(CC)c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-(diethylamino)phenyl]-triphenylphosphanium?
The InChIKey is BUCBNLUGKICWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NP/c1-3-29(4-2)24-15-14-22-28(23-24)30(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-23H,3-4H2,1-2H3/q+1.
What are the key properties of [3-(diethylamino)phenyl]-triphenylphosphanium?
[3-(diethylamino)phenyl]-triphenylphosphanium has a molecular weight of 410.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)phenyl]-triphenylphosphanium is sourced from PubChem (CID 159197877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).