methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate

C62H93N5O7S — CID 58800840

About methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate

methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 58800840) has the molecular formula C62H93N5O7S and a molecular weight of 1052.52 g/mol. Its IUPAC name is methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate
• PubChem CID: 58800840
• Molecular Formula: C62H93N5O7S
• Molecular Weight: 1052.52 g/mol
• Exact Mass: 1051.68
• IUPAC Name: methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2Oc2ccccc2OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)n2cc(C(=O)OC)cn2)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C62H93N5O7S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-41-67-58(64-52-34-27-31-38-56(52)75(67,70)71)57(66-45-50(44-63-66)60(69)72-10)59(68)65-51-33-26-28-35-53(51)74-55-37-30-29-36-54(55)73-46-49(48(3)43-62(7,8)9)40-39-47(2)42-61(4,5)6/h26-31,33-38,44-45,47-49,57H,11-25,32,39-43,46H2,1-10H3,(H,65,68)
• InChIKey: AELCSOMANJEUJL-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 141.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.52
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate?

The IUPAC name of methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate (CID 58800840) is methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2ccccc2Oc2ccccc2OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)n2cc(C(=O)OC)cn2)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate?

The InChIKey is AELCSOMANJEUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H93N5O7S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-41-67-58(64-52-34-27-31-38-56(52)75(67,70)71)57(66-45-50(44-63-66)60(69)72-10)59(68)65-51-33-26-28-35-53(51)74-55-37-30-29-36-54(55)73-46-49(48(3)43-62(7,8)9)40-39-47(2)42-61(4,5)6/h26-31,33-38,44-45,47-49,57H,11-25,32,39-43,46H2,1-10H3,(H,65,68).

What are the key properties of methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate?

methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 1052.52 g/mol, XLogP of 16.56, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[2-[2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58800840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).