1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C61H68N4O16S — CID 126501602

About 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 126501602) has the molecular formula C61H68N4O16S and a molecular weight of 1145.29 g/mol. Its IUPAC name is 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 126501602
• Molecular Formula: C61H68N4O16S
• Molecular Weight: 1145.29 g/mol
• Exact Mass: 1144.44
• IUPAC Name: 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(/N=N/c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1
• InChI: InChI=1S/C61H68N4O16S/c1-3-53(66)76-38-11-7-5-9-36-74-48-26-30-50(31-27-48)79-58(69)43-15-13-42(14-16-43)57(68)78-40-35-41-21-34-52(55-56(41)82-61(62-55)64-63-46-22-24-47(25-23-46)65(72)73)81-60(71)45-19-17-44(18-20-45)59(70)80-51-32-28-49(29-33-51)75-37-10-6-8-12-39-77-54(67)4-2/h3-4,21-34,42-45H,1-2,5-20,35-40H2/b64-63+
• InChIKey: DWJNMSSWSRTQJE-ZOPJMJKSSA-N
• XLogP: 12.77
• TPSA: 257.01 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.29
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 126501602) is 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4nc(/N=N/c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1.

What is the InChIKey of 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is DWJNMSSWSRTQJE-ZOPJMJKSSA-N. The full InChI is InChI=1S/C61H68N4O16S/c1-3-53(66)76-38-11-7-5-9-36-74-48-26-30-50(31-27-48)79-58(69)43-15-13-42(14-16-43)57(68)78-40-35-41-21-34-52(55-56(41)82-61(62-55)64-63-46-22-24-47(25-23-46)65(72)73)81-60(71)45-19-17-44(18-20-45)59(70)80-51-32-28-49(29-33-51)75-37-10-6-8-12-39-77-54(67)4-2/h3-4,21-34,42-45H,1-2,5-20,35-40H2/b64-63+.

What are the key properties of 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1145.29 g/mol, XLogP of 12.77, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[(4-nitrophenyl)diazenyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 126501602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).