2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride

C25H44ClNO3 — CID 175110729

IUPAC2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](CCO)(CCOC(C)=O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H44NO3.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-26(19-21-27,20-22-29-24(2)28)23-25-16-13-12-14-17-25;/h12-14,16-17,27H,3-11,15,18-23H2,1-2H3;1H/q+1;/p-1
InChIKeyCFKORHLRMJZFIX-UHFFFAOYSA-M
MW442.08 g/mol
LogP2.48
Rot. Bonds18

About 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride

2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride (PubChem CID 175110729) has the molecular formula C25H44ClNO3 and a molecular weight of 442.08 g/mol. Its IUPAC name is 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride
PubChem CID175110729
Molecular FormulaC25H44ClNO3
Molecular Weight442.08 g/mol
Exact Mass441.30
IUPAC Name2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](CCO)(CCOC(C)=O)Cc1ccccc1.[Cl-]
InChIInChI=1S/C25H44NO3.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-26(19-21-27,20-22-29-24(2)28)23-25-16-13-12-14-17-25;/h12-14,16-17,27H,3-11,15,18-23H2,1-2H3;1H/q+1;/p-1
InChIKeyCFKORHLRMJZFIX-UHFFFAOYSA-M
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.08
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl(tridodecyl)azanium perchlorate
CID 71370924
benzyl-heptadecyl-dipropylazanium
CID 160895154
tribenzyl(heptadecyl)azanium
CID 87810637
dibenzyl(dioctyl)azanium
CID 87777407
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride?
The IUPAC name of 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride (CID 175110729) is 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride?
The canonical SMILES for 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride is CCCCCCCCCCCC[N+](CCO)(CCOC(C)=O)Cc1ccccc1.[Cl-].
What is the InChIKey of 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride?
The InChIKey is CFKORHLRMJZFIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44NO3.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-26(19-21-27,20-22-29-24(2)28)23-25-16-13-12-14-17-25;/h12-14,16-17,27H,3-11,15,18-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride?
2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride has a molecular weight of 442.08 g/mol, XLogP of 2.48, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-benzyl-dodecyl-(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 175110729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).