3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride

C29H59ClN2O2 — CID 172878498

IUPAC3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C29H58N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(33)30-25-23-26-31(2,3)27-28-32;/h11-12,32H,4-10,13-28H2,1-3H3;1H
InChIKeyNSHFMBILLDRYPF-UHFFFAOYSA-N
MW503.26 g/mol
LogP4.16
Rot. Bonds25

About 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride

3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride (PubChem CID 172878498) has the molecular formula C29H59ClN2O2 and a molecular weight of 503.26 g/mol. Its IUPAC name is 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride.

Molecular Properties

Compound Name3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
PubChem CID172878498
Molecular FormulaC29H59ClN2O2
Molecular Weight503.26 g/mol
Exact Mass502.43
IUPAC Name3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C29H58N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(33)30-25-23-26-31(2,3)27-28-32;/h11-12,32H,4-10,13-28H2,1-3H3;1H
InChIKeyNSHFMBILLDRYPF-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 54.16
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 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium 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-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
CID 173166751
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
(Z)-N-tetradecyldocos-13-enamide
CID 142707286

Frequently Asked Questions

What is the IUPAC name of 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The IUPAC name of 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride (CID 172878498) is 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride.
What is the SMILES notation for 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The canonical SMILES for 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride is CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride?
The InChIKey is NSHFMBILLDRYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(33)30-25-23-26-31(2,3)27-28-32;/h11-12,32H,4-10,13-28H2,1-3H3;1H.
What are the key properties of 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride?
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride has a molecular weight of 503.26 g/mol, XLogP of 4.16, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride is sourced from PubChem (CID 172878498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).