[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

C64H75N3O14S — CID 153475953

About [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 153475953) has the molecular formula C64H75N3O14S and a molecular weight of 1142.38 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 153475953
• Molecular Formula: C64H75N3O14S
• Molecular Weight: 1142.38 g/mol
• Exact Mass: 1141.50
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CC#CC)c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C64H75N3O14S/c1-4-7-38-67(64-66-57-18-12-13-19-59(57)82-64)65-44-51-43-56(79-63(71)50-26-20-47(21-27-50)45-76-80-55-34-30-53(31-35-55)73-40-15-9-11-17-42-75-61(69)6-3)36-37-58(51)81-77-46-48-22-24-49(25-23-48)62(70)78-54-32-28-52(29-33-54)72-39-14-8-10-16-41-74-60(68)5-2/h5-6,12-13,18-19,28-37,43-44,47-50H,2-3,8-11,14-17,20-27,38-42,45-46H2,1H3/b65-44+
• InChIKey: HHUNQGQIGHKRQD-JBMXZUCUSA-N
• XLogP: 12.94
• TPSA: 189.07 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.38
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 153475953) is [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CC#CC)c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is HHUNQGQIGHKRQD-JBMXZUCUSA-N. The full InChI is InChI=1S/C64H75N3O14S/c1-4-7-38-67(64-66-57-18-12-13-19-59(57)82-64)65-44-51-43-56(79-63(71)50-26-20-47(21-27-50)45-76-80-55-34-30-53(31-35-55)73-40-15-9-11-17-42-75-61(69)6-3)36-37-58(51)81-77-46-48-22-24-49(25-23-48)62(70)78-54-32-28-52(29-33-54)72-39-14-8-10-16-41-74-60(68)5-2/h5-6,12-13,18-19,28-37,43-44,47-50H,2-3,8-11,14-17,20-27,38-42,45-46H2,1H3/b65-44+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1142.38 g/mol, XLogP of 12.94, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 153475953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).