[4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C48H61N3O7S — CID 164822071

About [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 164822071) has the molecular formula C48H61N3O7S and a molecular weight of 824.10 g/mol. Its IUPAC name is [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 164822071
• Molecular Formula: C48H61N3O7S
• Molecular Weight: 824.10 g/mol
• Exact Mass: 823.42
• IUPAC Name: [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2C(CCCCCC)=NNc2nc3c(C)cccc3s2)cc1
• InChI: InChI=1S/C48H61N3O7S/c1-5-8-10-13-19-41(50-51-48-49-45-34(4)17-16-20-43(45)59-48)40-33-39(57-46(53)36-23-21-35(22-24-36)18-9-6-2)29-30-42(40)58-47(54)37-25-27-38(28-26-37)55-31-14-11-12-15-32-56-44(52)7-3/h7,16-17,20,25-30,33,35-36H,3,5-6,8-15,18-19,21-24,31-32H2,1-2,4H3,(H,49,51)
• InChIKey: IXPUJIWFDMFIME-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.10
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 164822071) is [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2C(CCCCCC)=NNc2nc3c(C)cccc3s2)cc1.

What is the InChIKey of [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is IXPUJIWFDMFIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N3O7S/c1-5-8-10-13-19-41(50-51-48-49-45-34(4)17-16-20-43(45)59-48)40-33-39(57-46(53)36-23-21-35(22-24-36)18-9-6-2)29-30-42(40)58-47(54)37-25-27-38(28-26-37)55-31-14-11-12-15-32-56-44(52)7-3/h7,16-17,20,25-30,33,35-36H,3,5-6,8-15,18-19,21-24,31-32H2,1-2,4H3,(H,49,51).

What are the key properties of [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 824.10 g/mol, XLogP of 12.18, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-butylcyclohexanecarbonyl)oxy-2-[C-hexyl-N-[(4-methyl-1,3-benzothiazol-2-yl)amino]carbonimidoyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 164822071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).