2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide

C36H51ClN4O4S — CID 142444295

About 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide (PubChem CID 142444295) has the molecular formula C36H51ClN4O4S and a molecular weight of 671.35 g/mol. Its IUPAC name is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide.

Molecular Properties

• Compound Name: 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide
• PubChem CID: 142444295
• Molecular Formula: C36H51ClN4O4S
• Molecular Weight: 671.35 g/mol
• Exact Mass: 670.33
• IUPAC Name: 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C/C(=N\O)N(C)C)CCCC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C36H51ClN4O4S/c1-6-8-25-17-30(37)13-15-32(25)29-21-41-20-28-11-14-31(28)26(19-35(38-43)40(4)5)10-7-9-23(2)24(3)46(44)39-36(42)27-12-16-34(45-22-29)33(41)18-27/h12-13,15-18,23-24,26,28-29,31,43H,6-11,14,19-22H2,1-5H3,(H,39,42)/b38-35+
• InChIKey: ZHBXMEWFZVAOQS-OBEQGSJMSA-N
• XLogP: 7.26
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide?

The IUPAC name of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide (CID 142444295) is 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide.

What is the SMILES notation for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide?

The canonical SMILES for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C/C(=N\O)N(C)C)CCCC(C)C(C)S(=O)NC3=O.

What is the InChIKey of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide?

The InChIKey is ZHBXMEWFZVAOQS-OBEQGSJMSA-N. The full InChI is InChI=1S/C36H51ClN4O4S/c1-6-8-25-17-30(37)13-15-32(25)29-21-41-20-28-11-14-31(28)26(19-35(38-43)40(4)5)10-7-9-23(2)24(3)46(44)39-36(42)27-12-16-34(45-22-29)33(41)18-27/h12-13,15-18,23-24,26,28-29,31,43H,6-11,14,19-22H2,1-5H3,(H,39,42)/b38-35+.

What are the key properties of 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide?

2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide has a molecular weight of 671.35 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-7-yl]-N'-hydroxy-N,N-dimethylethanimidamide is sourced from PubChem (CID 142444295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).