2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium

C69H136NO8+ — CID 164502300

IUPAC2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C69H135NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-67(72)78-65(64-77-69(68(73)74)75-62-61-70(3,4)5)63-76-66(71)59-57-55-53-51-49-47-45-43-41-25-23-21-19-17-15-13-11-9-7-2/h65,69H,6-64H2,1-5H3/p+1
InChIKeyZJVACCOFMQWJNN-UHFFFAOYSA-O
MW1107.85 g/mol
LogP21.09
Rot. Bonds66

About 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium

2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium (PubChem CID 164502300) has the molecular formula C69H136NO8+ and a molecular weight of 1107.85 g/mol. Its IUPAC name is 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
PubChem CID164502300
Molecular FormulaC69H136NO8+
Molecular Weight1107.85 g/mol
Exact Mass1107.03
IUPAC Name2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C69H135NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-67(72)78-65(64-77-69(68(73)74)75-62-61-70(3,4)5)63-76-66(71)59-57-55-53-51-49-47-45-43-41-25-23-21-19-17-15-13-11-9-7-2/h65,69H,6-64H2,1-5H3/p+1
InChIKeyZJVACCOFMQWJNN-UHFFFAOYSA-O
XLogP21.09
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds66
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.85
LogP ≤ 521.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164505790
2-[carboxy-(3-octacosanoyloxy-2-tetratetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164508400
2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164504954
2-[carboxy-[3-hexacosanoyloxy-2-[(Z)-tridec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164510056
2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
CID 164500667
2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164506351
2-[carboxy-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164507112
2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164509818
2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium
CID 164507718
2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164510225
2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
CID 164509762
2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
CID 164501578

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium (CID 164502300) is 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.
What is the InChIKey of 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?
The InChIKey is ZJVACCOFMQWJNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H135NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-67(72)78-65(64-77-69(68(73)74)75-62-61-70(3,4)5)63-76-66(71)59-57-55-53-51-49-47-45-43-41-25-23-21-19-17-15-13-11-9-7-2/h65,69H,6-64H2,1-5H3/p+1.
What are the key properties of 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?
2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium has a molecular weight of 1107.85 g/mol, XLogP of 21.09, 66 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164502300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).