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

C24H24Cl3NOS2 — CID 10185984

IUPAC1-[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
SMILESCl.Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H23Cl2NOS2.ClH/c25-20-13-19-23(14-21(20)26)30-22-7-3-2-6-17(22)18-12-16(29-24(18)19)15-28-11-10-27-8-4-1-5-9-27;/h2-3,6-7,12-14H,1,4-5,8-11,15H2;1H
InChIKeyYOMHCNGUHZWGDV-UHFFFAOYSA-N
MW512.96 g/mol
LogP8.28
Rot. Bonds5

About 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

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 (PubChem CID 10185984) has the molecular formula C24H24Cl3NOS2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID10185984
Molecular FormulaC24H24Cl3NOS2
Molecular Weight512.96 g/mol
Exact Mass511.04
IUPAC Name1-[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
SMILESCl.Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C24H23Cl2NOS2.ClH/c25-20-13-19-23(14-21(20)26)30-22-7-3-2-6-17(22)18-12-16(29-24(18)19)15-28-11-10-27-8-4-1-5-9-27;/h2-3,6-7,12-14H,1,4-5,8-11,15H2;1H
InChIKeyYOMHCNGUHZWGDV-UHFFFAOYSA-N
XLogP8.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
CID 10185985
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
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
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
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
7-chloro-2-(2-pyrrolidin-1-ylethoxymethyl)thieno[3,2-b]pyridine
CID 22143516
1-[2-[[2-(4-chlorophenyl)phenyl]methoxy]ethyl]piperidine;hydrochloride
CID 90150517
[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methanamine
CID 80729917
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
[5-(2-pyrrolidin-1-ylethoxymethyl)-1,2-oxazol-3-yl]methanamine
CID 62459478
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]pyrrolidine
CID 2581947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Clc1cc2c(cc1Cl)-c1sc(COCCN3CCCCC3)cc1-c1ccccc1S2.
What is the InChIKey of 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?
The InChIKey is YOMHCNGUHZWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NOS2.ClH/c25-20-13-19-23(14-21(20)26)30-22-7-3-2-6-17(22)18-12-16(29-24(18)19)15-28-11-10-27-8-4-1-5-9-27;/h2-3,6-7,12-14H,1,4-5,8-11,15H2;1H.
What are the key properties of 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?
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 has a molecular weight of 512.96 g/mol, XLogP of 8.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10185984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).