Perospirone Impurity 36

C₁₂H₁₉NO₃ — CID 154700090

About Perospirone Impurity 36

Perospirone Impurity 36 (PubChem CID 154700090) has the molecular formula C₁₂H₁₉NO₃ and a molecular weight of 225.29 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: Perospirone Impurity 36
• PubChem CID: 154700090
• Molecular Formula: C₁₂H₁₉NO₃
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.14
• IUPAC Name: (3aR,7aS)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCO
• InChI: InChI=1S/C12H19NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h9-10,14H,1-8H2/t9-,10+
• InChIKey: XRQUXFQQGBBCTI-AOOOYVTPSA-N
• XLogP: 0.93
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.29
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Perospirone Impurity 36?

The IUPAC name of Perospirone Impurity 36 (CID 154700090) is (3aR,7aS)-2-(4-hydroxybutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for Perospirone Impurity 36?

The canonical SMILES for Perospirone Impurity 36 is O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCO.

What is the InChIKey of Perospirone Impurity 36?

The InChIKey is XRQUXFQQGBBCTI-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H19NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h9-10,14H,1-8H2/t9-,10+.

What are the key properties of Perospirone Impurity 36?

Perospirone Impurity 36 has a molecular weight of 225.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Perospirone Impurity 36 is sourced from PubChem (CID 154700090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154700090 — identifiers, structure, computed properties (public domain)

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