2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide

C25H53IN2O2 — CID 141035948

IUPAC2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[I-]
InChIInChI=1S/C25H52N2O2.HI/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;/h28H,4-24H2,1-3H3;1H
InChIKeyGHBXJYMYOPXDQB-UHFFFAOYSA-N
MW540.62 g/mol
LogP2.83
Rot. Bonds22

About 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide

2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide (PubChem CID 141035948) has the molecular formula C25H53IN2O2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
PubChem CID141035948
Molecular FormulaC25H53IN2O2
Molecular Weight540.62 g/mol
Exact Mass540.32
IUPAC Name2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[I-]
InChIInChI=1S/C25H52N2O2.HI/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;/h28H,4-24H2,1-3H3;1H
InChIKeyGHBXJYMYOPXDQB-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide?
The IUPAC name of 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide (CID 141035948) is 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[I-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide?
The InChIKey is GHBXJYMYOPXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O2.HI/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;/h28H,4-24H2,1-3H3;1H.
What are the key properties of 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide?
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide has a molecular weight of 540.62 g/mol, XLogP of 2.83, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide is sourced from PubChem (CID 141035948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).