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

C21H40NO4+ — CID 138116408

IUPAC[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/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/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+
InChIKeyABVVZYXTZLEOHP-CMDGGOBGSA-O
MW370.55 g/mol
LogP4.56
Rot. Bonds16

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

[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium (PubChem CID 138116408) has the molecular formula C21H40NO4+ and a molecular weight of 370.55 g/mol. Its IUPAC name is [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium
PubChem CID138116408
Molecular FormulaC21H40NO4+
Molecular Weight370.55 g/mol
Exact Mass370.30
IUPAC Name[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium
SMILESCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/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/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+
InChIKeyABVVZYXTZLEOHP-CMDGGOBGSA-O
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium (CID 138116408) is [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is ABVVZYXTZLEOHP-CMDGGOBGSA-O. The full InChI is InChI=1S/C21H39NO4/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/h8-9,19H,5-7,10-18H2,1-4H3/p+1/b9-8+.
What are the key properties of [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 370.55 g/mol, XLogP of 4.56, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138116408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).