[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride

C21H40ClNO4 — CID 169446894

IUPAC[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C21H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h12-13,19H,5-11,14-18H2,1-4H3;1H/b13-12-;/t19-;/m1./s1/i2D3;
InChIKeyFAGBGIPJTBCGLN-CHAPWEDJSA-N
MW409.03 g/mol
LogP1.56
Rot. Bonds17

About [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride

[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride (PubChem CID 169446894) has the molecular formula C21H40ClNO4 and a molecular weight of 409.03 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
PubChem CID169446894
Molecular FormulaC21H40ClNO4
Molecular Weight409.03 g/mol
Exact Mass408.28
IUPAC Name[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C21H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h12-13,19H,5-11,14-18H2,1-4H3;1H/b13-12-;/t19-;/m1./s1/i2D3;
InChIKeyFAGBGIPJTBCGLN-CHAPWEDJSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 169443035
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The IUPAC name of [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride (CID 169446894) is [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride.
What is the SMILES notation for [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The canonical SMILES for [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
The InChIKey is FAGBGIPJTBCGLN-CHAPWEDJSA-N. The full InChI is InChI=1S/C21H39NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h12-13,19H,5-11,14-18H2,1-4H3;1H/b13-12-;/t19-;/m1./s1/i2D3;.
What are the key properties of [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride?
[(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride has a molecular weight of 409.03 g/mol, XLogP of 1.56, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(Z)-tetradec-5-enoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride is sourced from PubChem (CID 169446894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).