N-propyloctadecan-1-amine oxide

C21H45NO — CID 87073468

IUPACN-propyloctadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCC[NH+]([O-])CCC
InChIInChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(23)20-4-2/h22H,3-21H2,1-2H3
InChIKeyHIFLODLHTHSCAL-UHFFFAOYSA-N
MW327.60 g/mol
LogP6.04
Rot. Bonds19

About N-propyloctadecan-1-amine oxide

N-propyloctadecan-1-amine oxide (PubChem CID 87073468) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is N-propyloctadecan-1-amine oxide.

Molecular Properties

Compound NameN-propyloctadecan-1-amine oxide
PubChem CID87073468
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC NameN-propyloctadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCC[NH+]([O-])CCC
InChIInChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(23)20-4-2/h22H,3-21H2,1-2H3
InChIKeyHIFLODLHTHSCAL-UHFFFAOYSA-N
XLogP6.04
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-propyloctadecan-1-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propylpentadecan-1-amine oxide
CID 174870712
N-dodecyldodecan-1-amine oxide
CID 22112105
dodecane;N-propylpropan-1-amine oxide
CID 174371620
(Z)-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine oxide
CID 139805928
8-methyl-N-propylnonan-1-amine oxide
CID 140968134
N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide
CID 139792359
N-(2-phenylethyl)heptadecan-1-amine oxide
CID 122612686
N-(2-phenylethyl)undecan-1-amine oxide
CID 122613317
iodomethane;octadecane
CID 174964097
trihexylazanium bromide
CID 54105866
trioctylazanium hydroxide
CID 22253318
tridodecylazanium iodide
CID 23216258

Frequently Asked Questions

What is the IUPAC name of N-propyloctadecan-1-amine oxide?
The IUPAC name of N-propyloctadecan-1-amine oxide (CID 87073468) is N-propyloctadecan-1-amine oxide.
What is the SMILES notation for N-propyloctadecan-1-amine oxide?
The canonical SMILES for N-propyloctadecan-1-amine oxide is CCCCCCCCCCCCCCCCCC[NH+]([O-])CCC.
What is the InChIKey of N-propyloctadecan-1-amine oxide?
The InChIKey is HIFLODLHTHSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(23)20-4-2/h22H,3-21H2,1-2H3.
What are the key properties of N-propyloctadecan-1-amine oxide?
N-propyloctadecan-1-amine oxide has a molecular weight of 327.60 g/mol, XLogP of 6.04, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyloctadecan-1-amine oxide is sourced from PubChem (CID 87073468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).