2,2-bis(octadec-9-enoxy)propyl-trimethylazanium

C42H84NO2+ — CID 54072884

IUPAC2,2-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(C)(C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H84NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-42(3,41-43(4,5)6)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-41H2,1-6H3/q+1
InChIKeyMHSBWTKCVMSFLB-UHFFFAOYSA-N
MW635.14 g/mol
LogP13.52
Rot. Bonds36

About 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium

2,2-bis(octadec-9-enoxy)propyl-trimethylazanium (PubChem CID 54072884) has the molecular formula C42H84NO2+ and a molecular weight of 635.14 g/mol. Its IUPAC name is 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium.

Molecular Properties

Compound Name2,2-bis(octadec-9-enoxy)propyl-trimethylazanium
PubChem CID54072884
Molecular FormulaC42H84NO2+
Molecular Weight635.14 g/mol
Exact Mass634.65
IUPAC Name2,2-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(C)(C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H84NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-42(3,41-43(4,5)6)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-41H2,1-6H3/q+1
InChIKeyMHSBWTKCVMSFLB-UHFFFAOYSA-N
XLogP13.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 513.52
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 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium?
The IUPAC name of 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium (CID 54072884) is 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium.
What is the SMILES notation for 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium?
The canonical SMILES for 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCOC(C)(C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium?
The InChIKey is MHSBWTKCVMSFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-42(3,41-43(4,5)6)45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-41H2,1-6H3/q+1.
What are the key properties of 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium?
2,2-bis(octadec-9-enoxy)propyl-trimethylazanium has a molecular weight of 635.14 g/mol, XLogP of 13.52, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(octadec-9-enoxy)propyl-trimethylazanium is sourced from PubChem (CID 54072884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).