bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride

C25H52ClNO2 — CID 3086381

IUPACbis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CCO)(CCO)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H52NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(20-4-2,22-24-27)23-25-28;/h4,27-28H,2-3,5-25H2,1H3;1H/q+1;/p-1
InChIKeySCZZOCYLUDAHFS-UHFFFAOYSA-M
MW434.15 g/mol
LogP3.24
Rot. Bonds23

About bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride

bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride (PubChem CID 3086381) has the molecular formula C25H52ClNO2 and a molecular weight of 434.15 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
PubChem CID3086381
Molecular FormulaC25H52ClNO2
Molecular Weight434.15 g/mol
Exact Mass433.37
IUPAC Namebis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
SMILESC=CC[N+](CCO)(CCO)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C25H52NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(20-4-2,22-24-27)23-25-28;/h4,27-28H,2-3,5-25H2,1H3;1H/q+1;/p-1
InChIKeySCZZOCYLUDAHFS-UHFFFAOYSA-M
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium 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

bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
CID 21149748
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
pentyl-tris(prop-2-enyl)azanium
CID 87393488
tributyl(prop-2-enyl)azanium chloride
CID 3024222
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride (CID 3086381) is bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride is C=CC[N+](CCO)(CCO)CCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride?
The InChIKey is SCZZOCYLUDAHFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52NO2.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(20-4-2,22-24-27)23-25-28;/h4,27-28H,2-3,5-25H2,1H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride?
bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride has a molecular weight of 434.15 g/mol, XLogP of 3.24, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride is sourced from PubChem (CID 3086381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).