CID 158529126

C₂₀H₃₈BN₃O₅P₂ — CID 158529126

About CID 158529126

CID 158529126 (PubChem CID 158529126) has the molecular formula C₂₀H₃₈BN₃O₅P₂ and a molecular weight of 473.30 g/mol.

Molecular Properties

• Compound Name: CID 158529126
• PubChem CID: 158529126
• Molecular Formula: C₂₀H₃₈BN₃O₅P₂
• Molecular Weight: 473.30 g/mol
• Exact Mass: 473.24
• IUPAC Name: —
• SMILES: [B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN
• InChI: InChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1
• InChIKey: FPFRXAUQRBECAI-OIXHRASTSA-N
• XLogP: 3.41
• TPSA: 107.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.30
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158529126?

The IUPAC name of CID 158529126 (CID 158529126) is not available.

What is the SMILES notation for CID 158529126?

The canonical SMILES for CID 158529126 is [B][C@@H]1O[C@H](/C=C/P(C)(C)=O)[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]1OCCCN.

What is the InChIKey of CID 158529126?

The InChIKey is FPFRXAUQRBECAI-OIXHRASTSA-N. The full InChI is InChI=1S/C20H38BN3O5P2/c1-15(2)24(16(3)4)30(27-13-8-11-23)29-18-17(9-14-31(5,6)25)28-20(21)19(18)26-12-7-10-22/h9,14-20H,7-8,10,12-13,22H2,1-6H3/b14-9+/t17-,18-,19-,20-,30?/m1/s1.

What are the key properties of CID 158529126?

CID 158529126 has a molecular weight of 473.30 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158529126 is sourced from PubChem (CID 158529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158529126 — identifiers, structure, computed properties (public domain)

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