1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine

C24H24ClNOS2 — CID 10184182

IUPAC1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine
SMILESClc1ccc2c(c1)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H24ClNOS2/c25-17-8-9-23-21(14-17)24-20(19-6-2-3-7-22(19)29-23)15-18(28-24)16-27-13-12-26-10-4-1-5-11-26/h2-3,6-9,14-15H,1,4-5,10-13,16H2
InChIKeyTXLUSRCYLDZCOX-UHFFFAOYSA-N
MW442.05 g/mol
LogP7.20
Rot. Bonds5

About 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine

1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine (PubChem CID 10184182) has the molecular formula C24H24ClNOS2 and a molecular weight of 442.05 g/mol. Its IUPAC name is 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine
PubChem CID10184182
Molecular FormulaC24H24ClNOS2
Molecular Weight442.05 g/mol
Exact Mass441.10
IUPAC Name1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine
SMILESClc1ccc2c(c1)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H24ClNOS2/c25-17-8-9-23-21(14-17)24-20(19-6-2-3-7-22(19)29-23)15-18(28-24)16-27-13-12-26-10-4-1-5-11-26/h2-3,6-9,14-15H,1,4-5,10-13,16H2
InChIKeyTXLUSRCYLDZCOX-UHFFFAOYSA-N
XLogP7.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine (CID 10184182) is 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine is Clc1ccc2c(c1)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2.
What is the InChIKey of 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine?
The InChIKey is TXLUSRCYLDZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNOS2/c25-17-8-9-23-21(14-17)24-20(19-6-2-3-7-22(19)29-23)15-18(28-24)16-27-13-12-26-10-4-1-5-11-26/h2-3,6-9,14-15H,1,4-5,10-13,16H2.
What are the key properties of 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine?
1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine has a molecular weight of 442.05 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(17-chloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]piperidine is sourced from PubChem (CID 10184182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).