2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate

C63H124N4O6 — CID 22889508

IUPAC2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate
SMILESC=C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(CCOC(=O)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124N4O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-61(68)71-58-56-67(57-59-72-62(69)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60(4)73-63(70)66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h4-59H2,1-3H3,(H,64,68)(H,65,69)(H,66,70)
InChIKeyIQAQTLPCKLNXOF-UHFFFAOYSA-N
MW1033.71 g/mol
LogP19.72
Rot. Bonds59

About 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate

2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate (PubChem CID 22889508) has the molecular formula C63H124N4O6 and a molecular weight of 1033.71 g/mol. Its IUPAC name is 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate
PubChem CID22889508
Molecular FormulaC63H124N4O6
Molecular Weight1033.71 g/mol
Exact Mass1032.95
IUPAC Name2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate
SMILESC=C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(CCOC(=O)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124N4O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-61(68)71-58-56-67(57-59-72-62(69)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60(4)73-63(70)66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h4-59H2,1-3H3,(H,64,68)(H,65,69)(H,66,70)
InChIKeyIQAQTLPCKLNXOF-UHFFFAOYSA-N
XLogP19.72
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds59
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.71
LogP ≤ 519.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-(dibutylamino)ethyl N-[6-[2-(dibutylamino)ethoxycarbonylamino]hexyl]carbamate
CID 59782278
azane;octyl N-octylcarbamate
CID 175531380
2-hydroxyethyl N-heptylcarbamate
CID 124705283
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-bromoethyl N-octadecylcarbamate
CID 59133738
2-fluoroethyl N-hexylcarbamate
CID 87287131
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752

Frequently Asked Questions

What is the IUPAC name of 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate?
The IUPAC name of 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate (CID 22889508) is 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate.
What is the SMILES notation for 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate?
The canonical SMILES for 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate is C=C(OC(=O)NCCCCCCCCCCCCCCCCCC)N(CCOC(=O)NCCCCCCCCCCCCCCCCCC)CCOC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate?
The InChIKey is IQAQTLPCKLNXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H124N4O6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-61(68)71-58-56-67(57-59-72-62(69)65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60(4)73-63(70)66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h4-59H2,1-3H3,(H,64,68)(H,65,69)(H,66,70).
What are the key properties of 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate?
2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate has a molecular weight of 1033.71 g/mol, XLogP of 19.72, 59 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(octadecylcarbamoyloxy)ethenyl-[2-(octadecylcarbamoyloxy)ethyl]amino]ethyl N-octadecylcarbamate is sourced from PubChem (CID 22889508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).