2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium

C37H68NO8+ — CID 164507718

About 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164507718) has the molecular formula C37H68NO8+ and a molecular weight of 654.95 g/mol. Its IUPAC name is 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164507718
• Molecular Formula: C37H68NO8+
• Molecular Weight: 654.95 g/mol
• Exact Mass: 654.49
• IUPAC Name: 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C37H67NO8/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-35(40)46-33(32-45-37(36(41)42)43-30-29-38(3,4)5)31-44-34(39)27-25-23-21-15-13-11-9-7-2/h10,12,16-17,33,37H,6-9,11,13-15,18-32H2,1-5H3/p+1/b12-10-,17-16-
• InChIKey: ZUNAQQVUEVGHGU-IFVCHSSZSA-O
• XLogP: 8.16
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.95
LogP ≤ 5	8.16
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium (CID 164507718) is 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

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

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

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

The InChIKey is ZUNAQQVUEVGHGU-IFVCHSSZSA-O. The full InChI is InChI=1S/C37H67NO8/c1-6-8-10-12-14-16-17-18-19-20-22-24-26-28-35(40)46-33(32-45-37(36(41)42)43-30-29-38(3,4)5)31-44-34(39)27-25-23-21-15-13-11-9-7-2/h10,12,16-17,33,37H,6-9,11,13-15,18-32H2,1-5H3/p+1/b12-10-,17-16-.

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

2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 654.95 g/mol, XLogP of 8.16, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164507718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).