diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

C44H66N2O4S2 — CID 15149519

IUPACdiethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCCCCCCCCCSc1ccccc1NC1=C(C(=O)OCC)CC(Nc2ccccc2SCCCCCCCCCC)=C(C(=O)OCC)C1
InChIInChI=1S/C44H66N2O4S2/c1-5-9-11-13-15-17-19-25-31-51-41-29-23-21-27-37(41)45-39-33-36(44(48)50-8-4)40(34-35(39)43(47)49-7-3)46-38-28-22-24-30-42(38)52-32-26-20-18-16-14-12-10-6-2/h21-24,27-30,45-46H,5-20,25-26,31-34H2,1-4H3
InChIKeyOEYBUKUDCYVLSY-UHFFFAOYSA-N
MW751.16 g/mol
LogP13.10
Rot. Bonds28

About diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 15149519) has the molecular formula C44H66N2O4S2 and a molecular weight of 751.16 g/mol. Its IUPAC name is diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID15149519
Molecular FormulaC44H66N2O4S2
Molecular Weight751.16 g/mol
Exact Mass750.45
IUPAC Namediethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCCCCCCCCCSc1ccccc1NC1=C(C(=O)OCC)CC(Nc2ccccc2SCCCCCCCCCC)=C(C(=O)OCC)C1
InChIInChI=1S/C44H66N2O4S2/c1-5-9-11-13-15-17-19-25-31-51-41-29-23-21-27-37(41)45-39-33-36(44(48)50-8-4)40(34-35(39)43(47)49-7-3)46-38-28-22-24-30-42(38)52-32-26-20-18-16-14-12-10-6-2/h21-24,27-30,45-46H,5-20,25-26,31-34H2,1-4H3
InChIKeyOEYBUKUDCYVLSY-UHFFFAOYSA-N
XLogP13.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.16
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (CID 15149519) is diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is CCCCCCCCCCSc1ccccc1NC1=C(C(=O)OCC)CC(Nc2ccccc2SCCCCCCCCCC)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is OEYBUKUDCYVLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O4S2/c1-5-9-11-13-15-17-19-25-31-51-41-29-23-21-27-37(41)45-39-33-36(44(48)50-8-4)40(34-35(39)43(47)49-7-3)46-38-28-22-24-30-42(38)52-32-26-20-18-16-14-12-10-6-2/h21-24,27-30,45-46H,5-20,25-26,31-34H2,1-4H3.
What are the key properties of diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 751.16 g/mol, XLogP of 13.10, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(2-decylsulfanylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 15149519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).