dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide

C20H34BrN — CID 159524778

IUPACdibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
SMILESC=C(C[N+](CCC)(CCCC)CCCC)c1ccccc1.[Br-]
InChIInChI=1S/C20H34N.BrH/c1-5-8-16-21(15-7-3,17-9-6-2)18-19(4)20-13-11-10-12-14-20;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyHELJWMIBEXQAEW-UHFFFAOYSA-M
MW368.40 g/mol
LogP2.53
Rot. Bonds11

About dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide

dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide (PubChem CID 159524778) has the molecular formula C20H34BrN and a molecular weight of 368.40 g/mol. Its IUPAC name is dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide.

Molecular Properties

Compound Namedibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
PubChem CID159524778
Molecular FormulaC20H34BrN
Molecular Weight368.40 g/mol
Exact Mass367.19
IUPAC Namedibutyl-(2-phenylprop-2-enyl)-propylazanium bromide
SMILESC=C(C[N+](CCC)(CCCC)CCCC)c1ccccc1.[Br-]
InChIInChI=1S/C20H34N.BrH/c1-5-8-16-21(15-7-3,17-9-6-2)18-19(4)20-13-11-10-12-14-20;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeyHELJWMIBEXQAEW-UHFFFAOYSA-M
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide 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

tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
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
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
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

Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide?
The IUPAC name of dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide (CID 159524778) is dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide.
What is the SMILES notation for dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide?
The canonical SMILES for dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide is C=C(C[N+](CCC)(CCCC)CCCC)c1ccccc1.[Br-].
What is the InChIKey of dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide?
The InChIKey is HELJWMIBEXQAEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34N.BrH/c1-5-8-16-21(15-7-3,17-9-6-2)18-19(4)20-13-11-10-12-14-20;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide?
dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide has a molecular weight of 368.40 g/mol, XLogP of 2.53, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-phenylprop-2-enyl)-propylazanium bromide is sourced from PubChem (CID 159524778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).