[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium

C42H72NO7+ — CID 134726216

About [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134726216) has the molecular formula C42H72NO7+ and a molecular weight of 703.04 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134726216
• Molecular Formula: C42H72NO7+
• Molecular Weight: 703.04 g/mol
• Exact Mass: 702.53
• IUPAC Name: [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C42H71NO7/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,38-39H,6-7,12-13,18-19,22-37H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,21-20+
• InChIKey: DCWWGFFDIILDAH-NZYNXKIGSA-O
• XLogP: 9.85
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.04
LogP ≤ 5	9.85
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134726216) is [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is DCWWGFFDIILDAH-NZYNXKIGSA-O. The full InChI is InChI=1S/C42H71NO7/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-40(44)49-37-38(36-48-35-34-39(42(46)47)43(3,4)5)50-41(45)33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,38-39H,6-7,12-13,18-19,22-37H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,21-20+.

What are the key properties of [1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 703.04 g/mol, XLogP of 9.85, 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-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxy-2-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134726216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).