1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite

C26H32Cl2NO4S- — CID 174684742

About 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite

1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite (PubChem CID 174684742) has the molecular formula C26H32Cl2NO4S- and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite.

Molecular Properties

• Compound Name: 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite
• PubChem CID: 174684742
• Molecular Formula: C26H32Cl2NO4S-
• Molecular Weight: 525.52 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite
• SMILES: CCC(CC)N1C(c2ccc(Cl)cc2)C(c2cccc(Cl)c2)CC(C)(C(C)OS(=O)[O-])C1C=O
• InChI: InChI=1S/C26H33Cl2NO4S/c1-5-22(6-2)29-24(16-30)26(4,17(3)33-34(31)32)15-23(19-8-7-9-21(28)14-19)25(29)18-10-12-20(27)13-11-18/h7-14,16-17,22-25H,5-6,15H2,1-4H3,(H,31,32)/p-1
• InChIKey: ZANBDKXZSPJFRF-UHFFFAOYSA-M
• XLogP: 6.49
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite?

The IUPAC name of 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite (CID 174684742) is 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite.

What is the SMILES notation for 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite?

The canonical SMILES for 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite is CCC(CC)N1C(c2ccc(Cl)cc2)C(c2cccc(Cl)c2)CC(C)(C(C)OS(=O)[O-])C1C=O.

What is the InChIKey of 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite?

The InChIKey is ZANBDKXZSPJFRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33Cl2NO4S/c1-5-22(6-2)29-24(16-30)26(4,17(3)33-34(31)32)15-23(19-8-7-9-21(28)14-19)25(29)18-10-12-20(27)13-11-18/h7-14,16-17,22-25H,5-6,15H2,1-4H3,(H,31,32)/p-1.

What are the key properties of 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite?

1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite has a molecular weight of 525.52 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-formyl-3-methyl-1-pentan-3-ylpiperidin-3-yl]ethyl sulfite is sourced from PubChem (CID 174684742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).