2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride

C25H51ClN2O2 — CID 173166398

IUPAC2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C25H50N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;/h11-12,28H,4-10,13-24H2,1-3H3;1H
InChIKeySUUMRJDFAUYAEZ-UHFFFAOYSA-N
MW447.15 g/mol
LogP2.60
Rot. Bonds21

About 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride

2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride (PubChem CID 173166398) has the molecular formula C25H51ClN2O2 and a molecular weight of 447.15 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
PubChem CID173166398
Molecular FormulaC25H51ClN2O2
Molecular Weight447.15 g/mol
Exact Mass446.36
IUPAC Name2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C25H50N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;/h11-12,28H,4-10,13-24H2,1-3H3;1H
InChIKeySUUMRJDFAUYAEZ-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 52.60
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'}

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Related Compounds

3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
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 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride (CID 173166398) is 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride is CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride?
The InChIKey is SUUMRJDFAUYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;/h11-12,28H,4-10,13-24H2,1-3H3;1H.
What are the key properties of 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride?
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride has a molecular weight of 447.15 g/mol, XLogP of 2.60, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 173166398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).