(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride

C23H49BrClNO — CID 88963062

IUPAC(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CBr.[Cl-]
InChIInChI=1S/C23H49BrNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(2,3)22-23(26)21-24;/h23,26H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyCIRMQSLFEXWVMU-UHFFFAOYSA-M
MW471.01 g/mol
LogP4.08
Rot. Bonds20

About (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride

(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride (PubChem CID 88963062) has the molecular formula C23H49BrClNO and a molecular weight of 471.01 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
PubChem CID88963062
Molecular FormulaC23H49BrClNO
Molecular Weight471.01 g/mol
Exact Mass469.27
IUPAC Name(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CBr.[Cl-]
InChIInChI=1S/C23H49BrNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(2,3)22-23(26)21-24;/h23,26H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyCIRMQSLFEXWVMU-UHFFFAOYSA-M
XLogP4.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride 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

2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2S)-1-bromooctan-2-ol
CID 102061946
1-bromooctan-2-ol
CID 544202

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride?
The IUPAC name of (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride (CID 88963062) is (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride.
What is the SMILES notation for (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride?
The canonical SMILES for (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CBr.[Cl-].
What is the InChIKey of (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride?
The InChIKey is CIRMQSLFEXWVMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H49BrNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(2,3)22-23(26)21-24;/h23,26H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride?
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride has a molecular weight of 471.01 g/mol, XLogP of 4.08, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 88963062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).