[1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium

C40H72NO7+ — CID 134747856

About [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134747856) has the molecular formula C40H72NO7+ and a molecular weight of 679.02 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134747856
• Molecular Formula: C40H72NO7+
• Molecular Weight: 679.02 g/mol
• Exact Mass: 678.53
• IUPAC Name: [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H71NO7/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-38(42)47-35-36(34-46-33-32-37(40(44)45)41(3,4)5)48-39(43)31-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,12,14,16,18,36-37H,6-7,9,11,13,15,17,19-35H2,1-5H3/p+1/b10-8+,14-12+,18-16+
• InChIKey: LSTXHHJEKSDFFT-SVKSIKSJSA-O
• XLogP: 9.52
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.02
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium (CID 134747856) is [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is LSTXHHJEKSDFFT-SVKSIKSJSA-O. The full InChI is InChI=1S/C40H71NO7/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-38(42)47-35-36(34-46-33-32-37(40(44)45)41(3,4)5)48-39(43)31-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,12,14,16,18,36-37H,6-7,9,11,13,15,17,19-35H2,1-5H3/p+1/b10-8+,14-12+,18-16+.

What are the key properties of [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 679.02 g/mol, XLogP of 9.52, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-tetradecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134747856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).