1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine

C26H52N2S2 — CID 88602089

IUPAC1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
SMILESCCCCCCCCCCCCCCCCCC1SCC(CCN2CCNCC2)S1
InChIInChI=1S/C26H52N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-29-24-25(30-26)18-21-28-22-19-27-20-23-28/h25-27H,2-24H2,1H3
InChIKeyBUGDZBCNRBBVKI-UHFFFAOYSA-N
MW456.85 g/mol
LogP7.72
Rot. Bonds19

About 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine

1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine (PubChem CID 88602089) has the molecular formula C26H52N2S2 and a molecular weight of 456.85 g/mol. Its IUPAC name is 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
PubChem CID88602089
Molecular FormulaC26H52N2S2
Molecular Weight456.85 g/mol
Exact Mass456.36
IUPAC Name1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
SMILESCCCCCCCCCCCCCCCCCC1SCC(CCN2CCNCC2)S1
InChIInChI=1S/C26H52N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-29-24-25(30-26)18-21-28-22-19-27-20-23-28/h25-27H,2-24H2,1H3
InChIKeyBUGDZBCNRBBVKI-UHFFFAOYSA-N
XLogP7.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine?
The IUPAC name of 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine (CID 88602089) is 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine?
The canonical SMILES for 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine is CCCCCCCCCCCCCCCCCC1SCC(CCN2CCNCC2)S1.
What is the InChIKey of 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine?
The InChIKey is BUGDZBCNRBBVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-29-24-25(30-26)18-21-28-22-19-27-20-23-28/h25-27H,2-24H2,1H3.
What are the key properties of 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine?
1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine has a molecular weight of 456.85 g/mol, XLogP of 7.72, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine is sourced from PubChem (CID 88602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).