benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium

C22H38NO3+ — CID 151509953

IUPACbenzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCC(=O)OCC[N+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C22H38NO3/c1-3-4-5-6-7-8-12-15-22(25)26-19-17-23(2,16-18-24)20-21-13-10-9-11-14-21/h9-11,13-14,24H,3-8,12,15-20H2,1-2H3/q+1
InChIKeyPSFXVSJODCQDCI-UHFFFAOYSA-N
MW364.55 g/mol
LogP4.31
Rot. Bonds15

About benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium

benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium (PubChem CID 151509953) has the molecular formula C22H38NO3+ and a molecular weight of 364.55 g/mol. Its IUPAC name is benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namebenzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
PubChem CID151509953
Molecular FormulaC22H38NO3+
Molecular Weight364.55 g/mol
Exact Mass364.28
IUPAC Namebenzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCC(=O)OCC[N+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C22H38NO3/c1-3-4-5-6-7-8-12-15-22(25)26-19-17-23(2,16-18-24)20-21-13-10-9-11-14-21/h9-11,13-14,24H,3-8,12,15-20H2,1-2H3/q+1
InChIKeyPSFXVSJODCQDCI-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.31
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-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 175883266
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
2-phenoxyethyl undecanoate
CID 54508523
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The IUPAC name of benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium (CID 151509953) is benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium is CCCCCCCCCC(=O)OCC[N+](C)(CCO)Cc1ccccc1.
What is the InChIKey of benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
The InChIKey is PSFXVSJODCQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO3/c1-3-4-5-6-7-8-12-15-22(25)26-19-17-23(2,16-18-24)20-21-13-10-9-11-14-21/h9-11,13-14,24H,3-8,12,15-20H2,1-2H3/q+1.
What are the key properties of benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium?
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium has a molecular weight of 364.55 g/mol, XLogP of 4.31, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 151509953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).