N-octyloctadecan-1-imine oxide

C26H53NO — CID 139612531

IUPACN-octyloctadecan-1-imine oxide
SMILESCCCCCCCCCCCCCCCCCC=[N+]([O-])CCCCCCCC
InChIInChI=1S/C26H53NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h26H,3-25H2,1-2H3
InChIKeyQITIEKBDWANDDL-UHFFFAOYSA-N
MW395.72 g/mol
LogP9.19
Rot. Bonds23

About N-octyloctadecan-1-imine oxide

N-octyloctadecan-1-imine oxide (PubChem CID 139612531) has the molecular formula C26H53NO and a molecular weight of 395.72 g/mol. Its IUPAC name is N-octyloctadecan-1-imine oxide.

Molecular Properties

Compound NameN-octyloctadecan-1-imine oxide
PubChem CID139612531
Molecular FormulaC26H53NO
Molecular Weight395.72 g/mol
Exact Mass395.41
IUPAC NameN-octyloctadecan-1-imine oxide
SMILESCCCCCCCCCCCCCCCCCC=[N+]([O-])CCCCCCCC
InChIInChI=1S/C26H53NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h26H,3-25H2,1-2H3
InChIKeyQITIEKBDWANDDL-UHFFFAOYSA-N
XLogP9.19
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-hexadecyloctadecan-1-imine oxide
CID 85061189
N-pentadecylnonadecan-1-imine oxide
CID 87184574
(N'Z)-N'-heptylidene-N-[7-[(Z)-[(7E)-7-hydroxyiminoheptylidene]-oxidoazaniumyl]heptyl]heptane-1,7-diimine oxide
CID 177447848
N-dodecylmethanimine oxide
CID 174690762
1-nitrotriacontane
CID 154217337
N-[tert-butyl(dimethyl)silyl]oxyhexan-1-imine oxide
CID 12731070
heptane;zirconium
CID 159449678
octadecyl-octadecylidene-phenylazanium
CID 154691565
(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
(Z)-docos-9-ene
CID 11690102
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of N-octyloctadecan-1-imine oxide?
The IUPAC name of N-octyloctadecan-1-imine oxide (CID 139612531) is N-octyloctadecan-1-imine oxide.
What is the SMILES notation for N-octyloctadecan-1-imine oxide?
The canonical SMILES for N-octyloctadecan-1-imine oxide is CCCCCCCCCCCCCCCCCC=[N+]([O-])CCCCCCCC.
What is the InChIKey of N-octyloctadecan-1-imine oxide?
The InChIKey is QITIEKBDWANDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h26H,3-25H2,1-2H3.
What are the key properties of N-octyloctadecan-1-imine oxide?
N-octyloctadecan-1-imine oxide has a molecular weight of 395.72 g/mol, XLogP of 9.19, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyloctadecan-1-imine oxide is sourced from PubChem (CID 139612531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).