4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine

C74H144N2S2 — CID 166036910

IUPAC4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
SMILESCCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)CCC1CCN(CCSSCCN2CCC(CCC(CCCCCCCCC)CCCCCCCC3CC3CCCCCCCC)CC2)CC1
InChIInChI=1S/C74H144N2S2/c1-5-9-13-17-21-25-33-41-67(43-35-27-23-31-39-47-73-65-71(73)45-37-29-19-15-11-7-3)49-51-69-53-57-75(58-54-69)61-63-77-78-64-62-76-59-55-70(56-60-76)52-50-68(42-34-26-22-18-14-10-6-2)44-36-28-24-32-40-48-74-66-72(74)46-38-30-20-16-12-8-4/h67-74H,5-66H2,1-4H3
InChIKeyBYLCMTDANKIYFD-UHFFFAOYSA-N
MW1126.11 g/mol
LogP25.10
Rot. Bonds59

About 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine

4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine (PubChem CID 166036910) has the molecular formula C74H144N2S2 and a molecular weight of 1126.11 g/mol. Its IUPAC name is 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
PubChem CID166036910
Molecular FormulaC74H144N2S2
Molecular Weight1126.11 g/mol
Exact Mass1125.08
IUPAC Name4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine
SMILESCCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)CCC1CCN(CCSSCCN2CCC(CCC(CCCCCCCCC)CCCCCCCC3CC3CCCCCCCC)CC2)CC1
InChIInChI=1S/C74H144N2S2/c1-5-9-13-17-21-25-33-41-67(43-35-27-23-31-39-47-73-65-71(73)45-37-29-19-15-11-7-3)49-51-69-53-57-75(58-54-69)61-63-77-78-64-62-76-59-55-70(56-60-76)52-50-68(42-34-26-22-18-14-10-6-2)44-36-28-24-32-40-48-74-66-72(74)46-38-30-20-16-12-8-4/h67-74H,5-66H2,1-4H3
InChIKeyBYLCMTDANKIYFD-UHFFFAOYSA-N
XLogP25.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds59
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.11
LogP ≤ 525.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The IUPAC name of 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) is 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine.
What is the SMILES notation for 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The canonical SMILES for 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine is CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)CCC1CCN(CCSSCCN2CCC(CCC(CCCCCCCCC)CCCCCCCC3CC3CCCCCCCC)CC2)CC1.
What is the InChIKey of 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
The InChIKey is BYLCMTDANKIYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H144N2S2/c1-5-9-13-17-21-25-33-41-67(43-35-27-23-31-39-47-73-65-71(73)45-37-29-19-15-11-7-3)49-51-69-53-57-75(58-54-69)61-63-77-78-64-62-76-59-55-70(56-60-76)52-50-68(42-34-26-22-18-14-10-6-2)44-36-28-24-32-40-48-74-66-72(74)46-38-30-20-16-12-8-4/h67-74H,5-66H2,1-4H3.
What are the key properties of 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine?
4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine has a molecular weight of 1126.11 g/mol, XLogP of 25.10, 59 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]-1-[2-[2-[4-[3-[7-(2-octylcyclopropyl)heptyl]dodecyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidine is sourced from PubChem (CID 166036910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).