2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

C22H27Cl2IN2OS — CID 6437927

IUPAC2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CC/C=C2\c3ccccc3Sc3cc(I)ccc32)CC1
InChIInChI=1S/C22H25IN2OS.2ClH/c23-17-7-8-20-18(19-4-1-2-6-21(19)27-22(20)16-17)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H/b18-5+;;
InChIKeyXSGIUPVGODDVRD-MONHGIHASA-N
MW565.35 g/mol
LogP5.03
Rot. Bonds5

About 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 6437927) has the molecular formula C22H27Cl2IN2OS and a molecular weight of 565.35 g/mol. Its IUPAC name is 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID6437927
Molecular FormulaC22H27Cl2IN2OS
Molecular Weight565.35 g/mol
Exact Mass564.03
IUPAC Name2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(CC/C=C2\c3ccccc3Sc3cc(I)ccc32)CC1
InChIInChI=1S/C22H25IN2OS.2ClH/c23-17-7-8-20-18(19-4-1-2-6-21(19)27-22(20)16-17)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H/b18-5+;;
InChIKeyXSGIUPVGODDVRD-MONHGIHASA-N
XLogP5.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride (CID 6437927) is 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is Cl.Cl.OCCN1CCN(CC/C=C2\c3ccccc3Sc3cc(I)ccc32)CC1.
What is the InChIKey of 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is XSGIUPVGODDVRD-MONHGIHASA-N. The full InChI is InChI=1S/C22H25IN2OS.2ClH/c23-17-7-8-20-18(19-4-1-2-6-21(19)27-22(20)16-17)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H/b18-5+;;.
What are the key properties of 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 565.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-(3-iodothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 6437927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).