3,3-bis(octadec-9-enoxy)propyl-triethylazanium

C45H90NO2+ — CID 54295835

IUPAC3,3-bis(octadec-9-enoxy)propyl-triethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC[N+](CC)(CC)CC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H90NO2/c1-6-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-45(41-42-46(8-3,9-4)10-5)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-7-2/h23-26,45H,6-22,27-44H2,1-5H3/q+1
InChIKeySASPXYYZKWHQSO-UHFFFAOYSA-N
MW677.22 g/mol
LogP14.69
Rot. Bonds40

About 3,3-bis(octadec-9-enoxy)propyl-triethylazanium

3,3-bis(octadec-9-enoxy)propyl-triethylazanium (PubChem CID 54295835) has the molecular formula C45H90NO2+ and a molecular weight of 677.22 g/mol. Its IUPAC name is 3,3-bis(octadec-9-enoxy)propyl-triethylazanium.

Molecular Properties

Compound Name3,3-bis(octadec-9-enoxy)propyl-triethylazanium
PubChem CID54295835
Molecular FormulaC45H90NO2+
Molecular Weight677.22 g/mol
Exact Mass676.70
IUPAC Name3,3-bis(octadec-9-enoxy)propyl-triethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC[N+](CC)(CC)CC)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H90NO2/c1-6-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-45(41-42-46(8-3,9-4)10-5)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-7-2/h23-26,45H,6-22,27-44H2,1-5H3/q+1
InChIKeySASPXYYZKWHQSO-UHFFFAOYSA-N
XLogP14.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.22
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(octadec-9-enoxy)propyl-triethylazanium?
The IUPAC name of 3,3-bis(octadec-9-enoxy)propyl-triethylazanium (CID 54295835) is 3,3-bis(octadec-9-enoxy)propyl-triethylazanium.
What is the SMILES notation for 3,3-bis(octadec-9-enoxy)propyl-triethylazanium?
The canonical SMILES for 3,3-bis(octadec-9-enoxy)propyl-triethylazanium is CCCCCCCCC=CCCCCCCCCOC(CC[N+](CC)(CC)CC)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3,3-bis(octadec-9-enoxy)propyl-triethylazanium?
The InChIKey is SASPXYYZKWHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90NO2/c1-6-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-45(41-42-46(8-3,9-4)10-5)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-7-2/h23-26,45H,6-22,27-44H2,1-5H3/q+1.
What are the key properties of 3,3-bis(octadec-9-enoxy)propyl-triethylazanium?
3,3-bis(octadec-9-enoxy)propyl-triethylazanium has a molecular weight of 677.22 g/mol, XLogP of 14.69, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(octadec-9-enoxy)propyl-triethylazanium is sourced from PubChem (CID 54295835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).