3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium

C43H92N2O+2 — CID 21259645

IUPAC3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H92N2O/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-44(3,4)40-37-41-45(5,6)42-43(46)38-35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h43,46H,7-42H2,1-6H3/q+2
InChIKeyJRVNMNQCLNCFMN-UHFFFAOYSA-N
MW653.22 g/mol
LogP13.02
Rot. Bonds38

About 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium

3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium (PubChem CID 21259645) has the molecular formula C43H92N2O+2 and a molecular weight of 653.22 g/mol. Its IUPAC name is 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium.

Molecular Properties

Compound Name3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
PubChem CID21259645
Molecular FormulaC43H92N2O+2
Molecular Weight653.22 g/mol
Exact Mass652.72
IUPAC Name3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H92N2O/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-44(3,4)40-37-41-45(5,6)42-43(46)38-35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h43,46H,7-42H2,1-6H3/q+2
InChIKeyJRVNMNQCLNCFMN-UHFFFAOYSA-N
XLogP13.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 513.02
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 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium 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
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
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-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
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
dimethyl-bis(6-octylhexadecyl)azanium
CID 132523612
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium?
The IUPAC name of 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium (CID 21259645) is 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium.
What is the SMILES notation for 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium?
The canonical SMILES for 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium?
The InChIKey is JRVNMNQCLNCFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H92N2O/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-39-44(3,4)40-37-41-45(5,6)42-43(46)38-35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h43,46H,7-42H2,1-6H3/q+2.
What are the key properties of 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium?
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium has a molecular weight of 653.22 g/mol, XLogP of 13.02, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium is sourced from PubChem (CID 21259645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).