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

C26H50NO4+ — CID 138118657

IUPAC[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/b14-13+
InChIKeyAIZSZHDPQYAXHP-BUHFOSPRSA-O
MW440.69 g/mol
LogP6.51
Rot. Bonds21

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

[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium (PubChem CID 138118657) has the molecular formula C26H50NO4+ and a molecular weight of 440.69 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
PubChem CID138118657
Molecular FormulaC26H50NO4+
Molecular Weight440.69 g/mol
Exact Mass440.37
IUPAC Name[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/b14-13+
InChIKeyAIZSZHDPQYAXHP-BUHFOSPRSA-O
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 56.51
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)-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 [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium (CID 138118657) is [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium is CCCCCCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is AIZSZHDPQYAXHP-BUHFOSPRSA-O. The full InChI is InChI=1S/C26H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)31-24(22-25(28)29)23-27(2,3)4/h13-14,24H,5-12,15-23H2,1-4H3/p+1/b14-13+.
What are the key properties of [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 440.69 g/mol, XLogP of 6.51, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138118657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).