4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine

C54H104N2S2 — CID 175566716

IUPAC4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)C1CCN(CCSSCCN2CCC(C(C)CCCCCCCC/C=C\CCCCCCCC)CC2)CC1
InChIInChI=1S/C54H104N2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)53-39-43-55(44-40-53)47-49-57-58-50-48-56-45-41-54(42-46-56)52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,51-54H,5-18,23-50H2,1-4H3/b21-19-,22-20-
InChIKeyIONIQDKLZSBQSN-WRBBJXAJSA-N
MW845.57 g/mol
LogP17.92
Rot. Bonds41

About 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine

4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine (PubChem CID 175566716) has the molecular formula C54H104N2S2 and a molecular weight of 845.57 g/mol. Its IUPAC name is 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
PubChem CID175566716
Molecular FormulaC54H104N2S2
Molecular Weight845.57 g/mol
Exact Mass844.76
IUPAC Name4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)C1CCN(CCSSCCN2CCC(C(C)CCCCCCCC/C=C\CCCCCCCC)CC2)CC1
InChIInChI=1S/C54H104N2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)53-39-43-55(44-40-53)47-49-57-58-50-48-56-45-41-54(42-46-56)52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,51-54H,5-18,23-50H2,1-4H3/b21-19-,22-20-
InChIKeyIONIQDKLZSBQSN-WRBBJXAJSA-N
XLogP17.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.57
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol
CID 166078364
1-decyl-4-propan-2-ylpiperidine
CID 166461232
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
4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
CID 166036910
1-hexyl-4-(2-methylpropyl)piperidine
CID 157305841
(Z)-22-methyltricos-9-ene
CID 152752766
(E)-2-methylheptadec-8-ene
CID 20541049
(E)-13-methyltetracos-6-ene
CID 173194183
(E)-2-methylheptadec-7-ene
CID 173124832
2-methylhenicos-9-ene
CID 54211724

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The IUPAC name of 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine (CID 175566716) is 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine.
What is the SMILES notation for 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The canonical SMILES for 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine is CCCCCCCC/C=C\CCCCCCCCC(C)C1CCN(CCSSCCN2CCC(C(C)CCCCCCCC/C=C\CCCCCCCC)CC2)CC1.
What is the InChIKey of 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The InChIKey is IONIQDKLZSBQSN-WRBBJXAJSA-N. The full InChI is InChI=1S/C54H104N2S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-51(3)53-39-43-55(44-40-53)47-49-57-58-50-48-56-45-41-54(42-46-56)52(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,51-54H,5-18,23-50H2,1-4H3/b21-19-,22-20-.
What are the key properties of 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine has a molecular weight of 845.57 g/mol, XLogP of 17.92, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-icos-11-en-2-yl]-1-[2-[2-[4-[(Z)-icos-11-en-2-yl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine is sourced from PubChem (CID 175566716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).