1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride

C24H26ClNOS2 — CID 10181974

IUPAC1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)Sc1ccccc1-c1sc(COCCN3CCCCC3)cc1-2
InChIInChI=1S/C24H25NOS2.ClH/c1-6-12-25(13-7-1)14-15-26-17-18-16-21-19-8-2-4-10-22(19)28-23-11-5-3-9-20(23)24(21)27-18;/h2-5,8-11,16H,1,6-7,12-15,17H2;1H
InChIKeyBPBIIUGMMMAAQX-UHFFFAOYSA-N
MW444.07 g/mol
LogP6.97
Rot. Bonds5

About 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride

1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride (PubChem CID 10181974) has the molecular formula C24H26ClNOS2 and a molecular weight of 444.07 g/mol. Its IUPAC name is 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride
PubChem CID10181974
Molecular FormulaC24H26ClNOS2
Molecular Weight444.07 g/mol
Exact Mass443.11
IUPAC Name1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride
SMILESCl.c1ccc2c(c1)Sc1ccccc1-c1sc(COCCN3CCCCC3)cc1-2
InChIInChI=1S/C24H25NOS2.ClH/c1-6-12-25(13-7-1)14-15-26-17-18-16-21-19-8-2-4-10-22(19)28-23-11-5-3-9-20(23)24(21)27-18;/h2-5,8-11,16H,1,6-7,12-15,17H2;1H
InChIKeyBPBIIUGMMMAAQX-UHFFFAOYSA-N
XLogP6.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.07
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride (CID 10181974) is 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride is Cl.c1ccc2c(c1)Sc1ccccc1-c1sc(COCCN3CCCCC3)cc1-2.
What is the InChIKey of 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride?
The InChIKey is BPBIIUGMMMAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS2.ClH/c1-6-12-25(13-7-1)14-15-26-17-18-16-21-19-8-2-4-10-22(19)28-23-11-5-3-9-20(23)24(21)27-18;/h2-5,8-11,16H,1,6-7,12-15,17H2;1H.
What are the key properties of 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride?
1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride has a molecular weight of 444.07 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)ethyl]piperidine;hydrochloride is sourced from PubChem (CID 10181974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).