37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate

C75H150N2O4 — CID 156779925

IUPAC37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H150N2O4/c1-3-5-7-9-11-13-15-17-19-42-46-50-54-58-62-66-70-76-74(78)80-72-68-64-60-56-52-48-44-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-81-75(79)77-71-67-63-59-55-51-47-43-20-18-16-14-12-10-8-6-4-2/h3-73H2,1-2H3,(H,76,78)(H,77,79)
InChIKeyIPWOVWPTKSJHGZ-UHFFFAOYSA-N
MW1144.03 g/mol
LogP26.62
Rot. Bonds72

About 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate

37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate (PubChem CID 156779925) has the molecular formula C75H150N2O4 and a molecular weight of 1144.03 g/mol. Its IUPAC name is 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate.

Molecular Properties

Compound Name37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
PubChem CID156779925
Molecular FormulaC75H150N2O4
Molecular Weight1144.03 g/mol
Exact Mass1143.16
IUPAC Name37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H150N2O4/c1-3-5-7-9-11-13-15-17-19-42-46-50-54-58-62-66-70-76-74(78)80-72-68-64-60-56-52-48-44-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-81-75(79)77-71-67-63-59-55-51-47-43-20-18-16-14-12-10-8-6-4-2/h3-73H2,1-2H3,(H,76,78)(H,77,79)
InChIKeyIPWOVWPTKSJHGZ-UHFFFAOYSA-N
XLogP26.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds72
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.03
LogP ≤ 526.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
2-hydroxyethyl N-heptylcarbamate
CID 124705283
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
dodecyl N-(4-ethenoxybutyl)carbamate
CID 54048350
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
2-bromoethyl N-octadecylcarbamate
CID 59133738
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149

Frequently Asked Questions

What is the IUPAC name of 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate?
The IUPAC name of 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate (CID 156779925) is 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate.
What is the SMILES notation for 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate?
The canonical SMILES for 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate?
The InChIKey is IPWOVWPTKSJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H150N2O4/c1-3-5-7-9-11-13-15-17-19-42-46-50-54-58-62-66-70-76-74(78)80-72-68-64-60-56-52-48-44-40-38-36-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-81-75(79)77-71-67-63-59-55-51-47-43-20-18-16-14-12-10-8-6-4-2/h3-73H2,1-2H3,(H,76,78)(H,77,79).
What are the key properties of 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate?
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate has a molecular weight of 1144.03 g/mol, XLogP of 26.62, 72 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate is sourced from PubChem (CID 156779925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).