2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

C32H43ClN2O2S — CID 3085086

IUPAC2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3
InChIKeyQRUAPADZILXULG-UHFFFAOYSA-N
MW555.23 g/mol
LogP7.93
Rot. Bonds14

About 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate

2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate (PubChem CID 3085086) has the molecular formula C32H43ClN2O2S and a molecular weight of 555.23 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate.

Molecular Properties

Compound Name2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
PubChem CID3085086
Molecular FormulaC32H43ClN2O2S
Molecular Weight555.23 g/mol
Exact Mass554.27
IUPAC Name2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3
InChIKeyQRUAPADZILXULG-UHFFFAOYSA-N
XLogP7.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.23
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The IUPAC name of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate (CID 3085086) is 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate.
What is the SMILES notation for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The canonical SMILES for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate is CCCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
The InChIKey is QRUAPADZILXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3.
What are the key properties of 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate?
2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate has a molecular weight of 555.23 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl decanoate is sourced from PubChem (CID 3085086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).