(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

C43H45ClN2O3S — CID 159813400

IUPAC(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C\c1ccoc1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C31H29NO.C12H15NO2S.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-2-4-13-7-11(12)6-10-3-5-15-8-10;/h1-20,23,30,33H,21-22,24H2;3,5-6,8,12-13H,2,4,7H2,1H3;1H/b26-23+;11-6+;
InChIKeyZPMLJIFTAFVICE-UZCGEAEDSA-N
MW705.36 g/mol
LogP8.86
Rot. Bonds7

About (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 159813400) has the molecular formula C43H45ClN2O3S and a molecular weight of 705.36 g/mol. Its IUPAC name is (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

Compound Name(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
PubChem CID159813400
Molecular FormulaC43H45ClN2O3S
Molecular Weight705.36 g/mol
Exact Mass704.28
IUPAC Name(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C\c1ccoc1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C31H29NO.C12H15NO2S.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-2-4-13-7-11(12)6-10-3-5-15-8-10;/h1-20,23,30,33H,21-22,24H2;3,5-6,8,12-13H,2,4,7H2,1H3;1H/b26-23+;11-6+;
InChIKeyZPMLJIFTAFVICE-UZCGEAEDSA-N
XLogP8.86
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.36
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The IUPAC name of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (CID 159813400) is (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.
What is the SMILES notation for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The canonical SMILES for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCNC/C1=C\c1ccoc1.Cl.OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The InChIKey is ZPMLJIFTAFVICE-UZCGEAEDSA-N. The full InChI is InChI=1S/C31H29NO.C12H15NO2S.ClH/c33-30-21-22-32(24-26(30)23-25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;1-9(14)16-12-2-4-13-7-11(12)6-10-3-5-15-8-10;/h1-20,23,30,33H,21-22,24H2;3,5-6,8,12-13H,2,4,7H2,1H3;1H/b26-23+;11-6+;.
What are the key properties of (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 705.36 g/mol, XLogP of 8.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 159813400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).