benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride

C25H47ClNO3+ — CID 126960279

IUPACbenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride
SMILESCCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.Cl
InChIInChI=1S/C25H46NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-22-29-23-19-26(17-20-27,18-21-28)24-25-15-12-11-13-16-25;/h11-13,15-16,27-28H,2-10,14,17-24H2,1H3;1H/q+1;
InChIKeyUUXFEBCCTHWHBG-UHFFFAOYSA-N
MW445.11 g/mol
LogP5.35
Rot. Bonds20

About benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride

benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride (PubChem CID 126960279) has the molecular formula C25H47ClNO3+ and a molecular weight of 445.11 g/mol. Its IUPAC name is benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride.

Molecular Properties

Compound Namebenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride
PubChem CID126960279
Molecular FormulaC25H47ClNO3+
Molecular Weight445.11 g/mol
Exact Mass444.32
IUPAC Namebenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride
SMILESCCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.Cl
InChIInChI=1S/C25H46NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-22-29-23-19-26(17-20-27,18-21-28)24-25-15-12-11-13-16-25;/h11-13,15-16,27-28H,2-10,14,17-24H2,1H3;1H/q+1;
InChIKeyUUXFEBCCTHWHBG-UHFFFAOYSA-N
XLogP5.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.11
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride?
The IUPAC name of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride (CID 126960279) is benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride.
What is the SMILES notation for benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride?
The canonical SMILES for benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride is CCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.Cl.
What is the InChIKey of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride?
The InChIKey is UUXFEBCCTHWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46NO3.ClH/c1-2-3-4-5-6-7-8-9-10-14-22-29-23-19-26(17-20-27,18-21-28)24-25-15-12-11-13-16-25;/h11-13,15-16,27-28H,2-10,14,17-24H2,1H3;1H/q+1;.
What are the key properties of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride?
benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride has a molecular weight of 445.11 g/mol, XLogP of 5.35, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium;hydrochloride is sourced from PubChem (CID 126960279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).