[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride

C25H48ClNO5 — CID 169441862

IUPAC[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride
SMILES[2H]C([2H])([2H])CCCCCCC/C=C\CCCCCC(O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H47NO5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4;/h12-13,22-23,27H,5-11,14-21H2,1-4H3;1H/b13-12-;/t22?,23-;/m1./s1/i1D3;
InChIKeyHIDAXZYLGSUREE-GHELJQQTSA-N
MW481.13 g/mol
LogP2.09
Rot. Bonds21

About [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride

[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride (PubChem CID 169441862) has the molecular formula C25H48ClNO5 and a molecular weight of 481.13 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride
PubChem CID169441862
Molecular FormulaC25H48ClNO5
Molecular Weight481.13 g/mol
Exact Mass480.34
IUPAC Name[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride
SMILES[2H]C([2H])([2H])CCCCCCC/C=C\CCCCCC(O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C25H47NO5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4;/h12-13,22-23,27H,5-11,14-21H2,1-4H3;1H/b13-12-;/t22?,23-;/m1./s1/i1D3;
InChIKeyHIDAXZYLGSUREE-GHELJQQTSA-N
XLogP2.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.13
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride with MolForge

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Related Compounds

[3-carboxy-2-[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 71464557
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
[3-carboxy-2-[(7E,10E,13E,16E)-3-hydroxydocosa-7,10,13,16-tetraenoyl]oxypropyl]-trimethylazanium
CID 156962496
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
CID 131668305
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride (CID 169441862) is [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride is [2H]C([2H])([2H])CCCCCCC/C=C\CCCCCC(O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride?
The InChIKey is HIDAXZYLGSUREE-GHELJQQTSA-N. The full InChI is InChI=1S/C25H47NO5.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4;/h12-13,22-23,27H,5-11,14-21H2,1-4H3;1H/b13-12-;/t22?,23-;/m1./s1/i1D3;.
What are the key properties of [(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride?
[(2R)-3-carboxy-2-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride has a molecular weight of 481.13 g/mol, XLogP of 2.09, 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-[(Z)-18,18,18-trideuterio-3-hydroxyoctadec-9-enoyl]oxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 169441862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).