oxo-bis(tetradec-9-enoxy)azanium

C28H54NO3+ — CID 76550262

IUPACoxo-bis(tetradec-9-enoxy)azanium
SMILESCCCCC=CCCCCCCCCO[N+](=O)OCCCCCCCCC=CCCCC
InChIInChI=1S/C28H54NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29(30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-28H2,1-2H3/q+1
InChIKeyLHUSIXVEQMRRMS-UHFFFAOYSA-N
MW452.74 g/mol
LogP9.58
Rot. Bonds26

About oxo-bis(tetradec-9-enoxy)azanium

oxo-bis(tetradec-9-enoxy)azanium (PubChem CID 76550262) has the molecular formula C28H54NO3+ and a molecular weight of 452.74 g/mol. Its IUPAC name is oxo-bis(tetradec-9-enoxy)azanium.

Molecular Properties

Compound Nameoxo-bis(tetradec-9-enoxy)azanium
PubChem CID76550262
Molecular FormulaC28H54NO3+
Molecular Weight452.74 g/mol
Exact Mass452.41
IUPAC Nameoxo-bis(tetradec-9-enoxy)azanium
SMILESCCCCC=CCCCCCCCCO[N+](=O)OCCCCCCCCC=CCCCC
InChIInChI=1S/C28H54NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29(30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-28H2,1-2H3/q+1
InChIKeyLHUSIXVEQMRRMS-UHFFFAOYSA-N
XLogP9.58
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxo-bis(tetradec-9-enoxy)azanium?
The IUPAC name of oxo-bis(tetradec-9-enoxy)azanium (CID 76550262) is oxo-bis(tetradec-9-enoxy)azanium.
What is the SMILES notation for oxo-bis(tetradec-9-enoxy)azanium?
The canonical SMILES for oxo-bis(tetradec-9-enoxy)azanium is CCCCC=CCCCCCCCCO[N+](=O)OCCCCCCCCC=CCCCC.
What is the InChIKey of oxo-bis(tetradec-9-enoxy)azanium?
The InChIKey is LHUSIXVEQMRRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29(30)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-28H2,1-2H3/q+1.
What are the key properties of oxo-bis(tetradec-9-enoxy)azanium?
oxo-bis(tetradec-9-enoxy)azanium has a molecular weight of 452.74 g/mol, XLogP of 9.58, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis(tetradec-9-enoxy)azanium is sourced from PubChem (CID 76550262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).