[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium

C20H38NO4+ — CID 156961947

IUPAC[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H37NO4/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/h7-8,18H,5-6,9-17H2,1-4H3/p+1/b8-7+
InChIKeyHPQYHPXAWCGFCS-BQYQJAHWSA-O
MW356.53 g/mol
LogP4.17
Rot. Bonds15

About [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156961947) has the molecular formula C20H38NO4+ and a molecular weight of 356.53 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
PubChem CID156961947
Molecular FormulaC20H38NO4+
Molecular Weight356.53 g/mol
Exact Mass356.28
IUPAC Name[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C20H37NO4/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/h7-8,18H,5-6,9-17H2,1-4H3/p+1/b8-7+
InChIKeyHPQYHPXAWCGFCS-BQYQJAHWSA-O
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.17
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
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium (CID 156961947) is [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium is CCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is HPQYHPXAWCGFCS-BQYQJAHWSA-O. The full InChI is InChI=1S/C20H37NO4/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/h7-8,18H,5-6,9-17H2,1-4H3/p+1/b8-7+.
What are the key properties of [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 356.53 g/mol, XLogP of 4.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).