[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate

C46H92N2O4 — CID 59887646

IUPAC[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNCOOCC1CCC(COC(=O)NCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C46H92N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-43-52-51-42-45-37-35-44(36-38-45)41-50-46(49)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)
InChIKeyFQXYSURRWMEUPZ-UHFFFAOYSA-N
MW737.25 g/mol
LogP14.54
Rot. Bonds41

About [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate

[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate (PubChem CID 59887646) has the molecular formula C46H92N2O4 and a molecular weight of 737.25 g/mol. Its IUPAC name is [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate
PubChem CID59887646
Molecular FormulaC46H92N2O4
Molecular Weight737.25 g/mol
Exact Mass736.71
IUPAC Name[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNCOOCC1CCC(COC(=O)NCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C46H92N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-43-52-51-42-45-37-35-44(36-38-45)41-50-46(49)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)
InChIKeyFQXYSURRWMEUPZ-UHFFFAOYSA-N
XLogP14.54
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.25
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
CID 21463379
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
ethane;2-(heptylamino)ethyl N-butylcarbamate
CID 144831677
2-bromoethyl N-octadecylcarbamate
CID 59133738
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810
azane;octyl N-octylcarbamate
CID 175531380
2-cyclopropyl-N-pentylacetamide
CID 66755217

Frequently Asked Questions

What is the IUPAC name of [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate?
The IUPAC name of [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate (CID 59887646) is [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate.
What is the SMILES notation for [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate?
The canonical SMILES for [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNCOOCC1CCC(COC(=O)NCCCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate?
The InChIKey is FQXYSURRWMEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-43-52-51-42-45-37-35-44(36-38-45)41-50-46(49)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49).
What are the key properties of [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate?
[4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate has a molecular weight of 737.25 g/mol, XLogP of 14.54, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(octadecylamino)methylperoxymethyl]cyclohexyl]methyl N-octadecylcarbamate is sourced from PubChem (CID 59887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).