trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium

C42H84NO2+ — CID 10122548

About trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium

trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium (PubChem CID 10122548) has the molecular formula C42H84NO2+ and a molecular weight of 635.14 g/mol. Its IUPAC name is trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
• PubChem CID: 10122548
• Molecular Formula: C42H84NO2+
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.65
• IUPAC Name: trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21+
• InChIKey: RYOFERRMXDATKG-KEEJTVGESA-N
• XLogP: 13.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 37
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium?

The IUPAC name of trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium (CID 10122548) is trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium.

What is the SMILES notation for trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium?

The canonical SMILES for trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium?

The InChIKey is RYOFERRMXDATKG-KEEJTVGESA-N. The full InChI is InChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21+.

What are the key properties of trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium?

trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium has a molecular weight of 635.14 g/mol, XLogP of 13.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium is sourced from PubChem (CID 10122548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).