tributyl(2-phenylprop-2-enyl)azanium

C21H36N+ — CID 20792578

IUPACtributyl(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](CCCC)(CCCC)CCCC)c1ccccc1
InChIInChI=1S/C21H36N/c1-5-8-16-22(17-9-6-2,18-10-7-3)19-20(4)21-14-12-11-13-15-21/h11-15H,4-10,16-19H2,1-3H3/q+1
InChIKeyKOXYIRIMOKHZFL-UHFFFAOYSA-N
MW302.53 g/mol
LogP5.92
Rot. Bonds12

About tributyl(2-phenylprop-2-enyl)azanium

tributyl(2-phenylprop-2-enyl)azanium (PubChem CID 20792578) has the molecular formula C21H36N+ and a molecular weight of 302.53 g/mol. Its IUPAC name is tributyl(2-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Nametributyl(2-phenylprop-2-enyl)azanium
PubChem CID20792578
Molecular FormulaC21H36N+
Molecular Weight302.53 g/mol
Exact Mass302.28
IUPAC Nametributyl(2-phenylprop-2-enyl)azanium
SMILESC=C(C[N+](CCCC)(CCCC)CCCC)c1ccccc1
InChIInChI=1S/C21H36N/c1-5-8-16-22(17-9-6-2,18-10-7-3)19-20(4)21-14-12-11-13-15-21/h11-15H,4-10,16-19H2,1-3H3/q+1
InChIKeyKOXYIRIMOKHZFL-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl(2-phenylprop-2-enyl)azanium 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

dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
CID 159524778
trimethyl(2-phenylprop-2-enyl)azanium
CID 10901234
diheptyl-methyl-(2-phenylprop-2-enyl)azanium;tetraphenylboranuide
CID 161058634
pent-1-en-2-ylbenzene
CID 521761
2-hydroxyethyl-dimethyl-(2-phenylprop-2-enyl)azanium
CID 20792573
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
CID 161180099
benzenethiolate;tetrabutylazanium
CID 11772529
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
3-pentoxyprop-1-en-2-ylbenzene
CID 174460660
tetrabutylazanium;1,2-xylene
CID 69453766

Frequently Asked Questions

What is the IUPAC name of tributyl(2-phenylprop-2-enyl)azanium?
The IUPAC name of tributyl(2-phenylprop-2-enyl)azanium (CID 20792578) is tributyl(2-phenylprop-2-enyl)azanium.
What is the SMILES notation for tributyl(2-phenylprop-2-enyl)azanium?
The canonical SMILES for tributyl(2-phenylprop-2-enyl)azanium is C=C(C[N+](CCCC)(CCCC)CCCC)c1ccccc1.
What is the InChIKey of tributyl(2-phenylprop-2-enyl)azanium?
The InChIKey is KOXYIRIMOKHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N/c1-5-8-16-22(17-9-6-2,18-10-7-3)19-20(4)21-14-12-11-13-15-21/h11-15H,4-10,16-19H2,1-3H3/q+1.
What are the key properties of tributyl(2-phenylprop-2-enyl)azanium?
tributyl(2-phenylprop-2-enyl)azanium has a molecular weight of 302.53 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(2-phenylprop-2-enyl)azanium is sourced from PubChem (CID 20792578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).