2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium

C25H50NO4+ — CID 88682437

IUPAC2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCC(=O)O)OC(C)=O
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30-23(2)27)22-26(3,4)21-20-25(28)29/h24H,5-22H2,1-4H3/p+1
InChIKeyDXZCDDGGBWMXKG-UHFFFAOYSA-O
MW428.68 g/mol
LogP6.34
Rot. Bonds21

About 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium

2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium (PubChem CID 88682437) has the molecular formula C25H50NO4+ and a molecular weight of 428.68 g/mol. Its IUPAC name is 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
PubChem CID88682437
Molecular FormulaC25H50NO4+
Molecular Weight428.68 g/mol
Exact Mass428.37
IUPAC Name2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCC(=O)O)OC(C)=O
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30-23(2)27)22-26(3,4)21-20-25(28)29/h24H,5-22H2,1-4H3/p+1
InChIKeyDXZCDDGGBWMXKG-UHFFFAOYSA-O
XLogP6.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 56.34
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

2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
9-acetyloxydocosanoic acid
CID 86038226
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
9-acetyloxyhexadecanoic acid
CID 134813994
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
CID 88682352
4-acetyloxynonanoic acid
CID 168891082
(3R)-3-acetyloxynonanoic acid
CID 54016264
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium?
The IUPAC name of 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium (CID 88682437) is 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium.
What is the SMILES notation for 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium?
The canonical SMILES for 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium is CCCCCCCCCCCCCCCCC(C[N+](C)(C)CCC(=O)O)OC(C)=O.
What is the InChIKey of 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium?
The InChIKey is DXZCDDGGBWMXKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30-23(2)27)22-26(3,4)21-20-25(28)29/h24H,5-22H2,1-4H3/p+1.
What are the key properties of 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium?
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium has a molecular weight of 428.68 g/mol, XLogP of 6.34, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium is sourced from PubChem (CID 88682437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).