2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C68H126NO8+ — CID 164510225

About 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164510225) has the molecular formula C68H126NO8+ and a molecular weight of 1085.75 g/mol. Its IUPAC name is 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164510225
• Molecular Formula: C68H126NO8+
• Molecular Weight: 1085.75 g/mol
• Exact Mass: 1084.95
• IUPAC Name: 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C68H125NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-66(71)77-64(63-76-68(67(72)73)74-61-60-69(3,4)5)62-75-65(70)58-56-54-52-50-48-46-19-17-15-13-11-9-7-2/h11,13,17-20,22-23,64,68H,6-10,12,14-16,21,24-63H2,1-5H3/p+1/b13-11-,19-17-,20-18-,23-22-
• InChIKey: ZZIBWWOZYMQQNC-WVTDWCJWSA-O
• XLogP: 19.80
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 61
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.75
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164510225) is 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZZIBWWOZYMQQNC-WVTDWCJWSA-O. The full InChI is InChI=1S/C68H125NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-66(71)77-64(63-76-68(67(72)73)74-61-60-69(3,4)5)62-75-65(70)58-56-54-52-50-48-46-19-17-15-13-11-9-7-2/h11,13,17-20,22-23,64,68H,6-10,12,14-16,21,24-63H2,1-5H3/p+1/b13-11-,19-17-,20-18-,23-22-.

What are the key properties of 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1085.75 g/mol, XLogP of 19.80, 61 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(31Z,34Z)-dotetraconta-31,34-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164510225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).