[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

C26H44NO6+ — CID 134723159

IUPAC[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
SMILESCC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h6-13,23-24,28H,5,14-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12+
InChIKeyCBDNJMWSYJVEMF-JMKMCQKYSA-O
MW466.64 g/mol
LogP4.04
Rot. Bonds19

About [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (PubChem CID 134723159) has the molecular formula C26H44NO6+ and a molecular weight of 466.64 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
PubChem CID134723159
Molecular FormulaC26H44NO6+
Molecular Weight466.64 g/mol
Exact Mass466.32
IUPAC Name[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
SMILESCC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h6-13,23-24,28H,5,14-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12+
InChIKeyCBDNJMWSYJVEMF-JMKMCQKYSA-O
XLogP4.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134726383
[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 138175540
[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138155638
[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138148551
[1-carboxy-3-[3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134744390
[1-carboxy-3-[3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134743306
[1-carboxy-3-[3-henicosanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134782321
[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium
CID 134777136
[1-carboxy-3-[2-nonadecanoyloxy-3-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134731065
[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium
CID 134736434
[1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134733031
[1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium
CID 134747856

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (CID 134723159) is [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The InChIKey is CBDNJMWSYJVEMF-JMKMCQKYSA-O. The full InChI is InChI=1S/C26H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h6-13,23-24,28H,5,14-22H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12+.
What are the key properties of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium has a molecular weight of 466.64 g/mol, XLogP of 4.04, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134723159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).