[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium

C23H44NO4+ — CID 175600253

IUPAC[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
SMILESCCCCCCC=CCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/p+1/t21-/m1/s1
InChIKeyJFAGPSOZZSTLRF-OAQYLSRUSA-O
MW398.61 g/mol
LogP5.34
Rot. Bonds18

About [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium (PubChem CID 175600253) has the molecular formula C23H44NO4+ and a molecular weight of 398.61 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
PubChem CID175600253
Molecular FormulaC23H44NO4+
Molecular Weight398.61 g/mol
Exact Mass398.33
IUPAC Name[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
SMILESCCCCCCC=CCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/p+1/t21-/m1/s1
InChIKeyJFAGPSOZZSTLRF-OAQYLSRUSA-O
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.34
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

(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-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(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-hexadec-9-enoyloxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium (CID 175600253) is [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium is CCCCCCC=CCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium?
The InChIKey is JFAGPSOZZSTLRF-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium has a molecular weight of 398.61 g/mol, XLogP of 5.34, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium is sourced from PubChem (CID 175600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).