2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride

C36H76ClNO — CID 175188143

IUPAC2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H76NO.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(3,4)35-36(38)33-31-29-27-25-23-18-16-14-12-10-8-6-2;/h36,38H,5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyIRCXMRJNEQNDQR-UHFFFAOYSA-M
MW574.46 g/mol
LogP8.78
Rot. Bonds32

About 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride

2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride (PubChem CID 175188143) has the molecular formula C36H76ClNO and a molecular weight of 574.46 g/mol. Its IUPAC name is 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
PubChem CID175188143
Molecular FormulaC36H76ClNO
Molecular Weight574.46 g/mol
Exact Mass573.56
IUPAC Name2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C36H76NO.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(3,4)35-36(38)33-31-29-27-25-23-18-16-14-12-10-8-6-2;/h36,38H,5-35H2,1-4H3;1H/q+1;/p-1
InChIKeyIRCXMRJNEQNDQR-UHFFFAOYSA-M
XLogP8.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-hydroxyhexadecyl-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

decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
ethyl-(2-hydroxypentadecyl)-dimethylazanium
CID 141451685
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride?
The IUPAC name of 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride (CID 175188143) is 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride.
What is the SMILES notation for 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride?
The canonical SMILES for 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride?
The InChIKey is IRCXMRJNEQNDQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H76NO.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(3,4)35-36(38)33-31-29-27-25-23-18-16-14-12-10-8-6-2;/h36,38H,5-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride?
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride has a molecular weight of 574.46 g/mol, XLogP of 8.78, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 175188143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).