[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate

C72H94N2O14S — CID 154623938

About [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 154623938) has the molecular formula C72H94N2O14S and a molecular weight of 1243.61 g/mol. Its IUPAC name is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 154623938
• Molecular Formula: C72H94N2O14S
• Molecular Weight: 1243.61 g/mol
• Exact Mass: 1242.64
• IUPAC Name: [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/C(CCCCCCCCCCCCO)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C72H94N2O14S/c1-3-68(76)82-49-23-15-13-21-47-80-58-36-40-61(41-37-58)85-60-34-32-56(33-35-60)72(79)87-63-44-45-66(57(51-63)52-73-65(70-74-64-25-18-19-27-67(64)89-70)26-17-11-9-7-5-6-8-10-12-20-46-75)88-84-53-54-28-30-55(31-29-54)71(78)86-62-42-38-59(39-43-62)81-48-22-14-16-24-50-83-69(77)4-2/h3-4,18-19,25,27,36-45,51-52,54-56,60,65,75H,1-2,5-17,20-24,26,28-35,46-50,53H2/b73-52+
• InChIKey: CGVJRQGLJLMTEX-XCUZWLQWSA-N
• XLogP: 16.34
• TPSA: 196.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.61
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 154623938) is [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/C(CCCCCCCCCCCCO)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is CGVJRQGLJLMTEX-XCUZWLQWSA-N. The full InChI is InChI=1S/C72H94N2O14S/c1-3-68(76)82-49-23-15-13-21-47-80-58-36-40-61(41-37-58)85-60-34-32-56(33-35-60)72(79)87-63-44-45-66(57(51-63)52-73-65(70-74-64-25-18-19-27-67(64)89-70)26-17-11-9-7-5-6-8-10-12-20-46-75)88-84-53-54-28-30-55(31-29-54)71(78)86-62-42-38-59(39-43-62)81-48-22-14-16-24-50-83-69(77)4-2/h3-4,18-19,25,27,36-45,51-52,54-56,60,65,75H,1-2,5-17,20-24,26,28-35,46-50,53H2/b73-52+.

What are the key properties of [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate?

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1243.61 g/mol, XLogP of 16.34, 43 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 154623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).