[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate

C46H84N2O5S — CID 54204164

IUPAC[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=S)NCCN1CCCC1)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H84N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)51-41-43(42-52-46(54)47-37-40-48-38-33-34-39-48)53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,54)
InChIKeyPRIIEEIXKKMFPM-UHFFFAOYSA-N
MW777.25 g/mol
LogP12.50
Rot. Bonds38

About [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate

[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate (PubChem CID 54204164) has the molecular formula C46H84N2O5S and a molecular weight of 777.25 g/mol. Its IUPAC name is [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
PubChem CID54204164
Molecular FormulaC46H84N2O5S
Molecular Weight777.25 g/mol
Exact Mass776.61
IUPAC Name[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=S)NCCN1CCCC1)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H84N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)51-41-43(42-52-46(54)47-37-40-48-38-33-34-39-48)53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,54)
InChIKeyPRIIEEIXKKMFPM-UHFFFAOYSA-N
XLogP12.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.25
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[2-[(Z)-hexadec-7-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-henicos-9-enoate
CID 138189565
[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octatriacont-27-enoate
CID 165235292
[(2R)-2,3-di(dodecanoyloxy)propyl] (Z)-octadec-9-enoate
CID 56936439
[2-docosanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] docosanoate
CID 138212427
[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138137649
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165183365
[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate
CID 134786103
[2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 165273671
[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate
CID 134749411
[2-[(Z)-heptadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-hexacos-15-enoate
CID 165336118
2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate
CID 165271613

Frequently Asked Questions

What is the IUPAC name of [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate?
The IUPAC name of [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate (CID 54204164) is [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate.
What is the SMILES notation for [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate?
The canonical SMILES for [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=S)NCCN1CCCC1)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate?
The InChIKey is PRIIEEIXKKMFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)51-41-43(42-52-46(54)47-37-40-48-38-33-34-39-48)53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,54).
What are the key properties of [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate?
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate has a molecular weight of 777.25 g/mol, XLogP of 12.50, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate is sourced from PubChem (CID 54204164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).