trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride

C32H56ClNO4 — CID 25062309

IUPACtrimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H56NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(34)37-30(27-33(2,3)4)26-32(35)36-28-29-23-20-19-21-24-29;/h19-21,23-24,30H,5-18,22,25-28H2,1-4H3;1H/q+1;/p-1/t30-;/m1./s1
InChIKeyGQQYWNIAYVEVAQ-VNUFCWELSA-M
MW554.26 g/mol
LogP5.00
Rot. Bonds23

About trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride

trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride (PubChem CID 25062309) has the molecular formula C32H56ClNO4 and a molecular weight of 554.26 g/mol. Its IUPAC name is trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
PubChem CID25062309
Molecular FormulaC32H56ClNO4
Molecular Weight554.26 g/mol
Exact Mass553.39
IUPAC Nametrimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C32H56NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(34)37-30(27-33(2,3)4)26-32(35)36-28-29-23-20-19-21-24-29;/h19-21,23-24,30H,5-18,22,25-28H2,1-4H3;1H/q+1;/p-1/t30-;/m1./s1
InChIKeyGQQYWNIAYVEVAQ-VNUFCWELSA-M
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.26
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
benzyl heptadecanoate
CID 522569
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride?
The IUPAC name of trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride (CID 25062309) is trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride.
What is the SMILES notation for trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride?
The canonical SMILES for trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride is CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride?
The InChIKey is GQQYWNIAYVEVAQ-VNUFCWELSA-M. The full InChI is InChI=1S/C32H56NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(34)37-30(27-33(2,3)4)26-32(35)36-28-29-23-20-19-21-24-29;/h19-21,23-24,30H,5-18,22,25-28H2,1-4H3;1H/q+1;/p-1/t30-;/m1./s1.
What are the key properties of trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride?
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride has a molecular weight of 554.26 g/mol, XLogP of 5.00, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride is sourced from PubChem (CID 25062309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).