[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium

C23H38NO4+ — CID 138153222

IUPAC[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H37NO4/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/h6-13,21H,5,14-20H2,1-4H3/p+1/b7-6+,9-8+,11-10-,13-12-
InChIKeyFLSWPCVBMCCOSN-OCADGTSTSA-O
MW392.56 g/mol
LogP4.66
Rot. Bonds15

About [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium (PubChem CID 138153222) has the molecular formula C23H38NO4+ and a molecular weight of 392.56 g/mol. Its IUPAC name is [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
PubChem CID138153222
Molecular FormulaC23H38NO4+
Molecular Weight392.56 g/mol
Exact Mass392.28
IUPAC Name[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
SMILESCC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H37NO4/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/h6-13,21H,5,14-20H2,1-4H3/p+1/b7-6+,9-8+,11-10-,13-12-
InChIKeyFLSWPCVBMCCOSN-OCADGTSTSA-O
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[(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-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
CID 156961886
[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-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156962747

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium (CID 138153222) is [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium is CC/C=C/C=C/C=C\C=C/CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium?
The InChIKey is FLSWPCVBMCCOSN-OCADGTSTSA-O. The full InChI is InChI=1S/C23H37NO4/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/h6-13,21H,5,14-20H2,1-4H3/p+1/b7-6+,9-8+,11-10-,13-12-.
What are the key properties of [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium has a molecular weight of 392.56 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 138153222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).