[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride

C23H44ClNO6 — CID 162641236

IUPAC[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCCCCC(=O)O.[Cl-]
InChIInChI=1S/C23H43NO6.ClH/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26;/h20H,4-19H2,1-3H3,(H-,25,26,27,28);1H/t20-;/m1./s1/i1D3;
InChIKeyGCMIHXHYEJPBFB-PDGROXBTSA-N
MW469.08 g/mol
LogP1.63
Rot. Bonds21

About [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride

[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride (PubChem CID 162641236) has the molecular formula C23H44ClNO6 and a molecular weight of 469.08 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
PubChem CID162641236
Molecular FormulaC23H44ClNO6
Molecular Weight469.08 g/mol
Exact Mass468.30
IUPAC Name[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCCCCC(=O)O.[Cl-]
InChIInChI=1S/C23H43NO6.ClH/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26;/h20H,4-19H2,1-3H3,(H-,25,26,27,28);1H/t20-;/m1./s1/i1D3;
InChIKeyGCMIHXHYEJPBFB-PDGROXBTSA-N
XLogP1.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.08
LogP ≤ 51.63
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

(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
5-[1-carboxy-3-[dimethyl(trideuterio(113C)methyl)azaniumyl]propan-2-yl]oxy-5-oxopentanoate
CID 163322070
[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
CID 131668305
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 169446894
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
CID 169441256
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The IUPAC name of [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride (CID 162641236) is [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride.
What is the SMILES notation for [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The canonical SMILES for [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCCCCC(=O)O.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The InChIKey is GCMIHXHYEJPBFB-PDGROXBTSA-N. The full InChI is InChI=1S/C23H43NO6.ClH/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26;/h20H,4-19H2,1-3H3,(H-,25,26,27,28);1H/t20-;/m1./s1/i1D3;.
What are the key properties of [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride?
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride has a molecular weight of 469.08 g/mol, XLogP of 1.63, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride is sourced from PubChem (CID 162641236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).