N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine

C36H76N2O — CID 141068363

IUPACN-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(C)ON(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(3)39-38(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3
InChIKeyFBZMWFVPJMLFLF-UHFFFAOYSA-N
MW553.02 g/mol
LogP12.44
Rot. Bonds34

About N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine

N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine (PubChem CID 141068363) has the molecular formula C36H76N2O and a molecular weight of 553.02 g/mol. Its IUPAC name is N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine.

Molecular Properties

Compound NameN-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine
PubChem CID141068363
Molecular FormulaC36H76N2O
Molecular Weight553.02 g/mol
Exact Mass552.60
IUPAC NameN-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCN(C)ON(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(3)39-38(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3
InChIKeyFBZMWFVPJMLFLF-UHFFFAOYSA-N
XLogP12.44
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 512.44
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

N-methoxy-N-methylhexan-1-amine
CID 54431715
N-ethoxy-N-methyloctan-1-amine;hydrochloride
CID 174762687
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N,N-dimethylnonadecan-1-amine
CID 546994
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N,N-dimethyloctan-1-amine
CID 161279104
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810

Frequently Asked Questions

What is the IUPAC name of N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine?
The IUPAC name of N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine (CID 141068363) is N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine.
What is the SMILES notation for N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine?
The canonical SMILES for N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine is CCCCCCCCCCCCCCCCCN(C)ON(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine?
The InChIKey is FBZMWFVPJMLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(3)39-38(4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3.
What are the key properties of N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine?
N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine has a molecular weight of 553.02 g/mol, XLogP of 12.44, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[heptadecyl(methyl)amino]oxy-N-methylheptadecan-1-amine is sourced from PubChem (CID 141068363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).