[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium

C57H108NO7+ — CID 134723844

IUPAC[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h24,26,28,30,53-54H,6-23,25,27,29,31-52H2,1-5H3/p+1/b26-24+,30-28+
InChIKeyCGYXSUWACHGKBG-GASNPIGISA-O
MW919.49 g/mol
LogP16.37
Rot. Bonds51

About [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134723844) has the molecular formula C57H108NO7+ and a molecular weight of 919.49 g/mol. Its IUPAC name is [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID134723844
Molecular FormulaC57H108NO7+
Molecular Weight919.49 g/mol
Exact Mass918.81
IUPAC Name[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCCCCCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h24,26,28,30,53-54H,6-23,25,27,29,31-52H2,1-5H3/p+1/b26-24+,30-28+
InChIKeyCGYXSUWACHGKBG-GASNPIGISA-O
XLogP16.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.49
LogP ≤ 516.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138116883
[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-pentadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138197282
[1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium
CID 138132549
[1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
CID 138119511
[1-carboxy-3-[2-decanoyloxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134762588
[3-[2,3-bis[[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 138234250
[1-carboxy-3-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium
CID 138273535
[1-carboxy-3-[2-pentacosanoyloxy-3-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134785665
[1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
CID 134770753
[1-carboxy-3-[3-[(E)-pentadec-9-enoyl]oxy-2-[(6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134717639
[1-carboxy-3-[2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxy-3-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 134774289
[1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium
CID 134772049

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134723844) is [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is CGYXSUWACHGKBG-GASNPIGISA-O. The full InChI is InChI=1S/C57H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-56(60)65-53(51-63-50-49-54(57(61)62)58(3,4)5)52-64-55(59)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h24,26,28,30,53-54H,6-23,25,27,29,31-52H2,1-5H3/p+1/b26-24+,30-28+.
What are the key properties of [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 919.49 g/mol, XLogP of 16.37, 51 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[3-docosanoyloxy-2-[(11E,14E)-pentacosa-11,14-dienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134723844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).