octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate

C48H88N2O6 — CID 19876707

IUPACoctadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCCOCC#CC#CCOCCNC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H88N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-47(51)49-39-45-53-41-35-33-34-36-42-54-46-40-50-48(52)56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37-46H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyVNUWCIKCWZXXQK-UHFFFAOYSA-N
MW789.24 g/mol
LogP13.00
Rot. Bonds42

About octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate

octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate (PubChem CID 19876707) has the molecular formula C48H88N2O6 and a molecular weight of 789.24 g/mol. Its IUPAC name is octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate.

Molecular Properties

Compound Nameoctadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate
PubChem CID19876707
Molecular FormulaC48H88N2O6
Molecular Weight789.24 g/mol
Exact Mass788.66
IUPAC Nameoctadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCCOCC#CC#CCOCCNC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H88N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-47(51)49-39-45-53-41-35-33-34-36-42-54-46-40-50-48(52)56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37-46H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyVNUWCIKCWZXXQK-UHFFFAOYSA-N
XLogP13.00
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.24
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942
azane;octyl N-octylcarbamate
CID 175531380
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
3-(octoxycarbonylamino)propanoic acid
CID 11096866
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472

Frequently Asked Questions

What is the IUPAC name of octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate?
The IUPAC name of octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate (CID 19876707) is octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate.
What is the SMILES notation for octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate?
The canonical SMILES for octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate is CCCCCCCCCCCCCCCCCCOC(=O)NCCOCC#CC#CCOCCNC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate?
The InChIKey is VNUWCIKCWZXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55-47(51)49-39-45-53-41-35-33-34-36-42-54-46-40-50-48(52)56-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32,37-46H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate?
octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate has a molecular weight of 789.24 g/mol, XLogP of 13.00, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate is sourced from PubChem (CID 19876707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).