[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C41H76NO7+ — CID 134727678

About [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134727678) has the molecular formula C41H76NO7+ and a molecular weight of 695.06 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134727678
• Molecular Formula: C41H76NO7+
• Molecular Weight: 695.06 g/mol
• Exact Mass: 694.56
• IUPAC Name: [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCCC
• InChI: InChI=1S/C41H75NO7/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-40(44)49-37(35-47-34-33-38(41(45)46)42(3,4)5)36-48-39(43)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15,20,22,37-38H,6-12,14,16-19,21,23-36H2,1-5H3/p+1/b15-13+,22-20+
• InChIKey: DQTPVJCQADBHRZ-OSVJMXPLSA-O
• XLogP: 10.13
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.06
LogP ≤ 5	10.13
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-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134727678) is [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is DQTPVJCQADBHRZ-OSVJMXPLSA-O. The full InChI is InChI=1S/C41H75NO7/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-40(44)49-37(35-47-34-33-38(41(45)46)42(3,4)5)36-48-39(43)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15,20,22,37-38H,6-12,14,16-19,21,23-36H2,1-5H3/p+1/b15-13+,22-20+.

What are the key properties of [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 695.06 g/mol, XLogP of 10.13, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134727678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).