3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride

C23H29Cl3N2OS — CID 6446670

IUPAC3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCl.Cl.OCCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H27ClN2OS.2ClH/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27;;/h1-2,5-9,17,27H,3-4,10-16H2;2*1H/b19-6+;;
InChIKeyROKOBHXGRFTRBT-AUUXLREUSA-N
MW487.92 g/mol
LogP5.47
Rot. Bonds6

About 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride

3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride (PubChem CID 6446670) has the molecular formula C23H29Cl3N2OS and a molecular weight of 487.92 g/mol. Its IUPAC name is 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride
PubChem CID6446670
Molecular FormulaC23H29Cl3N2OS
Molecular Weight487.92 g/mol
Exact Mass486.11
IUPAC Name3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCl.Cl.OCCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H27ClN2OS.2ClH/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27;;/h1-2,5-9,17,27H,3-4,10-16H2;2*1H/b19-6+;;
InChIKeyROKOBHXGRFTRBT-AUUXLREUSA-N
XLogP5.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.92
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride (CID 6446670) is 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride is Cl.Cl.OCCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is ROKOBHXGRFTRBT-AUUXLREUSA-N. The full InChI is InChI=1S/C23H27ClN2OS.2ClH/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27;;/h1-2,5-9,17,27H,3-4,10-16H2;2*1H/b19-6+;;.
What are the key properties of 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride?
3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 487.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 6446670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).