[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate

C43H79N3O4 — CID 74947076

IUPAC[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H79N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,44,47)(H,45,48)
InChIKeyIBZLOWFGAPNMJK-UHFFFAOYSA-N
MW702.12 g/mol
LogP12.00
Rot. Bonds35

About [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate

[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate (PubChem CID 74947076) has the molecular formula C43H79N3O4 and a molecular weight of 702.12 g/mol. Its IUPAC name is [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate
PubChem CID74947076
Molecular FormulaC43H79N3O4
Molecular Weight702.12 g/mol
Exact Mass701.61
IUPAC Name[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C43H79N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,44,47)(H,45,48)
InChIKeyIBZLOWFGAPNMJK-UHFFFAOYSA-N
XLogP12.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.12
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate?
The IUPAC name of [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate (CID 74947076) is [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate.
What is the SMILES notation for [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate?
The canonical SMILES for [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate is CCCCCC=CCC=CCCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate?
The InChIKey is IBZLOWFGAPNMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,44,47)(H,45,48).
What are the key properties of [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate?
[3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate has a molecular weight of 702.12 g/mol, XLogP of 12.00, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-(octadeca-9,12-dienylcarbamoyloxy)propyl] N-octadeca-9,12-dienylcarbamate is sourced from PubChem (CID 74947076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).