dioctadecoxy(oxo)azanium

C36H74NO3+ — CID 57022761

IUPACdioctadecoxy(oxo)azanium
SMILESCCCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3/q+1
InChIKeyPEUPLTNYKRDELZ-UHFFFAOYSA-N
MW568.99 g/mol
LogP13.15
Rot. Bonds36

About dioctadecoxy(oxo)azanium

dioctadecoxy(oxo)azanium (PubChem CID 57022761) has the molecular formula C36H74NO3+ and a molecular weight of 568.99 g/mol. Its IUPAC name is dioctadecoxy(oxo)azanium.

Molecular Properties

Compound Namedioctadecoxy(oxo)azanium
PubChem CID57022761
Molecular FormulaC36H74NO3+
Molecular Weight568.99 g/mol
Exact Mass568.57
IUPAC Namedioctadecoxy(oxo)azanium
SMILESCCCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3/q+1
InChIKeyPEUPLTNYKRDELZ-UHFFFAOYSA-N
XLogP13.15
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dihexadecoxy(oxo)azanium
CID 56986039
phosphane;tetradecyl nitrate
CID 174825024
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
bis(16-aminohexadecoxy)-oxoazanium
CID 57149017
decane;ruthenium
CID 160818595
diheptyl hexyl phosphate
CID 175578950
dodecyl dioctyl phosphate
CID 57134013
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
dodecylmercury;hydrate
CID 78070234
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of dioctadecoxy(oxo)azanium?
The IUPAC name of dioctadecoxy(oxo)azanium (CID 57022761) is dioctadecoxy(oxo)azanium.
What is the SMILES notation for dioctadecoxy(oxo)azanium?
The canonical SMILES for dioctadecoxy(oxo)azanium is CCCCCCCCCCCCCCCCCCO[N+](=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecoxy(oxo)azanium?
The InChIKey is PEUPLTNYKRDELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3/q+1.
What are the key properties of dioctadecoxy(oxo)azanium?
dioctadecoxy(oxo)azanium has a molecular weight of 568.99 g/mol, XLogP of 13.15, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecoxy(oxo)azanium is sourced from PubChem (CID 57022761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).