[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate

C70H112N2O8S2 — CID 171338168

IUPAC[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC=CCCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C70H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-67(73)79-65-39-35-63(36-40-65)59-69(75)77-55-47-61-43-49-71(50-44-61)53-57-81-82-58-54-72-51-45-62(46-52-72)48-56-78-70(76)60-64-37-41-66(42-38-64)80-68(74)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-42,61-62H,3-16,21-34,43-60H2,1-2H3
InChIKeyVEBQYSNFOGTNHW-UHFFFAOYSA-N
MW1173.81 g/mol
LogP18.03
Rot. Bonds49

About [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate

[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate (PubChem CID 171338168) has the molecular formula C70H112N2O8S2 and a molecular weight of 1173.81 g/mol. Its IUPAC name is [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate.

Molecular Properties

Compound Name[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
PubChem CID171338168
Molecular FormulaC70H112N2O8S2
Molecular Weight1173.81 g/mol
Exact Mass1172.79
IUPAC Name[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC=CCCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C70H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-67(73)79-65-39-35-63(36-40-65)59-69(75)77-55-47-61-43-49-71(50-44-61)53-57-81-82-58-54-72-51-45-62(46-52-72)48-56-78-70(76)60-64-37-41-66(42-38-64)80-68(74)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-42,61-62H,3-16,21-34,43-60H2,1-2H3
InChIKeyVEBQYSNFOGTNHW-UHFFFAOYSA-N
XLogP18.03
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.81
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate with MolForge

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Related Compounds

9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
CID 168753750
[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
CID 176996147
2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 168955470
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
[4-(4-propylheptyl)phenyl] octadec-9-enoate
CID 169268668
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
CID 167068129
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
butyl tetradec-6-enoate
CID 123290881
butyl (Z)-docos-13-enoate
CID 6436513

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate?
The IUPAC name of [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate (CID 171338168) is [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate.
What is the SMILES notation for [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate?
The canonical SMILES for [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC=CCCCCCCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate?
The InChIKey is VEBQYSNFOGTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H112N2O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-67(73)79-65-39-35-63(36-40-65)59-69(75)77-55-47-61-43-49-71(50-44-61)53-57-81-82-58-54-72-51-45-62(46-52-72)48-56-78-70(76)60-64-37-41-66(42-38-64)80-68(74)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-42,61-62H,3-16,21-34,43-60H2,1-2H3.
What are the key properties of [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate?
[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate has a molecular weight of 1173.81 g/mol, XLogP of 18.03, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate is sourced from PubChem (CID 171338168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).