N-heptadecyl-N-hydroxyoctadecan-1-amine oxide

C35H73NO2 — CID 134330711

IUPACN-heptadecyl-N-hydroxyoctadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCC[N+]([O-])(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-35H2,1-2H3
InChIKeyLDOXVFPHYHZXPG-UHFFFAOYSA-N
MW539.97 g/mol
LogP12.82
Rot. Bonds33

About N-heptadecyl-N-hydroxyoctadecan-1-amine oxide

N-heptadecyl-N-hydroxyoctadecan-1-amine oxide (PubChem CID 134330711) has the molecular formula C35H73NO2 and a molecular weight of 539.97 g/mol. Its IUPAC name is N-heptadecyl-N-hydroxyoctadecan-1-amine oxide.

Molecular Properties

Compound NameN-heptadecyl-N-hydroxyoctadecan-1-amine oxide
PubChem CID134330711
Molecular FormulaC35H73NO2
Molecular Weight539.97 g/mol
Exact Mass539.56
IUPAC NameN-heptadecyl-N-hydroxyoctadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCC[N+]([O-])(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-35H2,1-2H3
InChIKeyLDOXVFPHYHZXPG-UHFFFAOYSA-N
XLogP12.82
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl-hydroxy-dioctadecylazanium
CID 19073496
trihydroxy(tetracosyl)azanium
CID 175938405
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
methanolate;tetraoctadecylazanium
CID 118496567
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of N-heptadecyl-N-hydroxyoctadecan-1-amine oxide?
The IUPAC name of N-heptadecyl-N-hydroxyoctadecan-1-amine oxide (CID 134330711) is N-heptadecyl-N-hydroxyoctadecan-1-amine oxide.
What is the SMILES notation for N-heptadecyl-N-hydroxyoctadecan-1-amine oxide?
The canonical SMILES for N-heptadecyl-N-hydroxyoctadecan-1-amine oxide is CCCCCCCCCCCCCCCCCC[N+]([O-])(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-heptadecyl-N-hydroxyoctadecan-1-amine oxide?
The InChIKey is LDOXVFPHYHZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37,38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-35H2,1-2H3.
What are the key properties of N-heptadecyl-N-hydroxyoctadecan-1-amine oxide?
N-heptadecyl-N-hydroxyoctadecan-1-amine oxide has a molecular weight of 539.97 g/mol, XLogP of 12.82, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadecyl-N-hydroxyoctadecan-1-amine oxide is sourced from PubChem (CID 134330711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).