[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride

C20H40ClNO4 — CID 86752437

IUPAC[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C20H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4;/h18H,5-17H2,1-4H3;1H/t18-;/m1./s1
InChIKeyKKGBZHYPUDDEIJ-GMUIIQOCSA-N
MW394.00 g/mol
LogP1.39
Rot. Bonds16

About [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride

[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride (PubChem CID 86752437) has the molecular formula C20H40ClNO4 and a molecular weight of 394.00 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
PubChem CID86752437
Molecular FormulaC20H40ClNO4
Molecular Weight394.00 g/mol
Exact Mass393.26
IUPAC Name[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C20H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4;/h18H,5-17H2,1-4H3;1H/t18-;/m1./s1
InChIKeyKKGBZHYPUDDEIJ-GMUIIQOCSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 51.39
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

(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[3-carboxy-2-(6-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961197
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(10-methylhexadecanoyloxy)propyl]-trimethylazanium
CID 156961073
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride (CID 86752437) is [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride is CCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride?
The InChIKey is KKGBZHYPUDDEIJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20(24)25-18(16-19(22)23)17-21(2,3)4;/h18H,5-17H2,1-4H3;1H/t18-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride?
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride has a molecular weight of 394.00 g/mol, XLogP of 1.39, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 86752437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).