2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride

C22H29Cl5N2OS — CID 67461195

IUPAC2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H25ClN2OS.4ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;;;/h1-2,4-8,16,26H,3,9-15H2;4*1H/b18-5-;;;;
InChIKeyQUCLWFBNAYGOKB-DKINZVRYSA-N
MW546.82 g/mol
LogP5.92
Rot. Bonds5

About 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride (PubChem CID 67461195) has the molecular formula C22H29Cl5N2OS and a molecular weight of 546.82 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
PubChem CID67461195
Molecular FormulaC22H29Cl5N2OS
Molecular Weight546.82 g/mol
Exact Mass544.04
IUPAC Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H25ClN2OS.4ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;;;/h1-2,4-8,16,26H,3,9-15H2;4*1H/b18-5-;;;;
InChIKeyQUCLWFBNAYGOKB-DKINZVRYSA-N
XLogP5.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3Z)-3-(2-methylthioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 157309570
2-[4-[(3E)-3-(2-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol
CID 20839001
methyl 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 6446672
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
CID 17012
4-chlorobenzoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol;hydrochloride
CID 69286362
bis((Z)-but-2-enedioic acid);2-[4-[(3E)-3-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 13295999
(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide
CID 6445192
2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229298
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanamine
CID 130229299
1-(2-bromoethyl)-4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine
CID 5053540
(3E)-3-(2-chlorothioxanthen-9-ylidene)-N,N-diethylpropan-1-amine;hydrochloride
CID 6504516
3-(2-chlorothioxanthen-9-ylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochloride
CID 131707614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride?
The IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride (CID 67461195) is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride.
What is the SMILES notation for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride?
The canonical SMILES for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride is Cl.Cl.Cl.Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride?
The InChIKey is QUCLWFBNAYGOKB-DKINZVRYSA-N. The full InChI is InChI=1S/C22H25ClN2OS.4ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;;;/h1-2,4-8,16,26H,3,9-15H2;4*1H/b18-5-;;;;.
What are the key properties of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride?
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride has a molecular weight of 546.82 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;tetrahydrochloride is sourced from PubChem (CID 67461195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).