dibutyl-bis(1-hydroxyethyl)azanium bromide

C12H28BrNO2 — CID 87468269

IUPACdibutyl-bis(1-hydroxyethyl)azanium bromide
SMILESCCCC[N+](CCCC)(C(C)O)C(C)O.[Br-]
InChIInChI=1S/C12H28NO2.BrH/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2;/h11-12,14-15H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQVJPWRQGXFEPQU-UHFFFAOYSA-M
MW298.26 g/mol
LogP-0.92
Rot. Bonds8

About dibutyl-bis(1-hydroxyethyl)azanium bromide

dibutyl-bis(1-hydroxyethyl)azanium bromide (PubChem CID 87468269) has the molecular formula C12H28BrNO2 and a molecular weight of 298.26 g/mol. Its IUPAC name is dibutyl-bis(1-hydroxyethyl)azanium bromide.

Molecular Properties

Compound Namedibutyl-bis(1-hydroxyethyl)azanium bromide
PubChem CID87468269
Molecular FormulaC12H28BrNO2
Molecular Weight298.26 g/mol
Exact Mass297.13
IUPAC Namedibutyl-bis(1-hydroxyethyl)azanium bromide
SMILESCCCC[N+](CCCC)(C(C)O)C(C)O.[Br-]
InChIInChI=1S/C12H28NO2.BrH/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2;/h11-12,14-15H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQVJPWRQGXFEPQU-UHFFFAOYSA-M
XLogP-0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dibutyl-bis(1-hydroxyethyl)azanium 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

di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
butyl-bis(1-hydroxyethyl)-methylazanium
CID 57026035
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
hexan-2-ol;zirconium
CID 174835617
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
butan-2-ol;pentane
CID 87560104
hexan-2-ol;pentan-2-ol
CID 88680973
dibutyl-bis(3-hydroxybutyl)azanium
CID 22005942
ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
CID 139833504
pentane;propane-1,2-diol
CID 88731847

Frequently Asked Questions

What is the IUPAC name of dibutyl-bis(1-hydroxyethyl)azanium bromide?
The IUPAC name of dibutyl-bis(1-hydroxyethyl)azanium bromide (CID 87468269) is dibutyl-bis(1-hydroxyethyl)azanium bromide.
What is the SMILES notation for dibutyl-bis(1-hydroxyethyl)azanium bromide?
The canonical SMILES for dibutyl-bis(1-hydroxyethyl)azanium bromide is CCCC[N+](CCCC)(C(C)O)C(C)O.[Br-].
What is the InChIKey of dibutyl-bis(1-hydroxyethyl)azanium bromide?
The InChIKey is QVJPWRQGXFEPQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO2.BrH/c1-5-7-9-13(11(3)14,12(4)15)10-8-6-2;/h11-12,14-15H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibutyl-bis(1-hydroxyethyl)azanium bromide?
dibutyl-bis(1-hydroxyethyl)azanium bromide has a molecular weight of 298.26 g/mol, XLogP of -0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-bis(1-hydroxyethyl)azanium bromide is sourced from PubChem (CID 87468269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).