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;hydrochloride

C24H25Cl2NOS2 — CID 10184181

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;hydrochloride
SMILESCl.Clc1ccc2c(c1)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H24ClNOS2.ClH/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;1H
InChIKeyWXUSOWHNNSKCDL-UHFFFAOYSA-N
MW478.51 g/mol
LogP7.62
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;hydrochloride

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;hydrochloride (PubChem CID 10184181) has the molecular formula C24H25Cl2NOS2 and a molecular weight of 478.51 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;hydrochloride.

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;hydrochloride
PubChem CID10184181
Molecular FormulaC24H25Cl2NOS2
Molecular Weight478.51 g/mol
Exact Mass477.08
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;hydrochloride
SMILESCl.Clc1ccc2c(c1)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H24ClNOS2.ClH/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;1H
InChIKeyWXUSOWHNNSKCDL-UHFFFAOYSA-N
XLogP7.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 57.62
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;hydrochloride with MolForge

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Related Compounds

1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]piperidine;hydrochloride
CID 10185984
1-[2-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]piperidine
CID 10185985
1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine
CID 10173471
1-[2-[[2-(4-chlorophenyl)phenyl]methoxy]ethyl]piperidine;hydrochloride
CID 90150517
3-[(16,17-dichloro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine;hydrochloride
CID 10277892
2-[(17-bromo-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]-N,N-dimethylethanamine;hydrochloride
CID 10299617
N,N-dimethyl-2-[(17-methyl-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]ethanamine
CID 22478336
7-chloro-2-(2-pyrrolidin-1-ylethoxymethyl)thieno[3,2-b]pyridine
CID 22143516
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591135
1-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]piperidine
CID 2245896
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
CID 67461195
1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine
CID 21424942

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;hydrochloride?
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;hydrochloride (CID 10184181) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is WXUSOWHNNSKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNOS2.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 478.51 g/mol, XLogP of 7.62, 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;hydrochloride is sourced from PubChem (CID 10184181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).