[3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate

C61H77N3O12S — CID 145093709

About [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate

[3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 145093709) has the molecular formula C61H77N3O12S and a molecular weight of 1076.36 g/mol. Its IUPAC name is [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 145093709
• Molecular Formula: C61H77N3O12S
• Molecular Weight: 1076.36 g/mol
• Exact Mass: 1075.52
• IUPAC Name: [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OCC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(COc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/NC(C)Sc4ccccc4N)c3)CC2)cc1
• InChI: InChI=1S/C61H77N3O12S/c1-4-58(65)71-38-14-8-6-12-36-69-50-26-30-52(31-27-50)73-42-45-18-22-47(23-19-45)60(67)75-54-34-35-56(49(40-54)41-63-64-44(3)77-57-17-11-10-16-55(57)62)76-61(68)48-24-20-46(21-25-48)43-74-53-32-28-51(29-33-53)70-37-13-7-9-15-39-72-59(66)5-2/h4-5,10-11,16-17,26-35,40-41,44-48,64H,1-2,6-9,12-15,18-25,36-39,42-43,62H2,3H3/b63-41+
• InChIKey: NNGRMQPQEKMSRJ-XJPCARFMSA-N
• XLogP: 12.25
• TPSA: 192.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.36
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate (CID 145093709) is [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OCC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(COc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/NC(C)Sc4ccccc4N)c3)CC2)cc1.

What is the InChIKey of [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is NNGRMQPQEKMSRJ-XJPCARFMSA-N. The full InChI is InChI=1S/C61H77N3O12S/c1-4-58(65)71-38-14-8-6-12-36-69-50-26-30-52(31-27-50)73-42-45-18-22-47(23-19-45)60(67)75-54-34-35-56(49(40-54)41-63-64-44(3)77-57-17-11-10-16-55(57)62)76-61(68)48-24-20-46(21-25-48)43-74-53-32-28-51(29-33-53)70-37-13-7-9-15-39-72-59(66)5-2/h4-5,10-11,16-17,26-35,40-41,44-48,64H,1-2,6-9,12-15,18-25,36-39,42-43,62H2,3H3/b63-41+.

What are the key properties of [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate?

[3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 1076.36 g/mol, XLogP of 12.25, 33 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 145093709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).