[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium

C21H42NO5+ — CID 169441627

IUPAC[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3/p+1/t18?,19-/m0/s1/i2D3
InChIKeyGFAZJTUXMHGTOC-PXCHCYIUSA-O
MW391.59 g/mol
LogP3.75
Rot. Bonds18

About [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium

[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium (PubChem CID 169441627) has the molecular formula C21H42NO5+ and a molecular weight of 391.59 g/mol. Its IUPAC name is [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
PubChem CID169441627
Molecular FormulaC21H42NO5+
Molecular Weight391.59 g/mol
Exact Mass391.32
IUPAC Name[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CC(O)CCCCCCCCCCC
InChIInChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3/p+1/t18?,19-/m0/s1/i2D3
InChIKeyGFAZJTUXMHGTOC-PXCHCYIUSA-O
XLogP3.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(6-hydroxypentadecanoyloxy)propyl]-trimethylazanium
CID 156962179
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
CID 156962021
[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride
CID 169441862

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium?
The IUPAC name of [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium (CID 169441627) is [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium.
What is the SMILES notation for [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium?
The canonical SMILES for [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium is [2H]C([2H])([2H])[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CC(O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium?
The InChIKey is GFAZJTUXMHGTOC-PXCHCYIUSA-O. The full InChI is InChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3/p+1/t18?,19-/m0/s1/i2D3.
What are the key properties of [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium?
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium has a molecular weight of 391.59 g/mol, XLogP of 3.75, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium is sourced from PubChem (CID 169441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).