benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide

C25H46BrNO3 — CID 19026827

IUPACbenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.[Br-]
InChIInChI=1S/C25H46NO3.BrH/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;/p-1
InChIKeyWRULGORFYACWKP-UHFFFAOYSA-M
MW488.55 g/mol
LogP1.93
Rot. Bonds20

About benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide

benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide (PubChem CID 19026827) has the molecular formula C25H46BrNO3 and a molecular weight of 488.55 g/mol. Its IUPAC name is benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide.

Molecular Properties

Compound Namebenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide
PubChem CID19026827
Molecular FormulaC25H46BrNO3
Molecular Weight488.55 g/mol
Exact Mass487.27
IUPAC Namebenzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide
SMILESCCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.[Br-]
InChIInChI=1S/C25H46NO3.BrH/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;/p-1
InChIKeyWRULGORFYACWKP-UHFFFAOYSA-M
XLogP1.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.93
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 bromide 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 bromide?
The IUPAC name of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide (CID 19026827) is benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide.
What is the SMILES notation for benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide?
The canonical SMILES for benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide is CCCCCCCCCCCCOCC[N+](CCO)(CCO)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide?
The InChIKey is WRULGORFYACWKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46NO3.BrH/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;/p-1.
What are the key properties of benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide?
benzyl-(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium bromide has a molecular weight of 488.55 g/mol, XLogP of 1.93, 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 bromide is sourced from PubChem (CID 19026827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).