CID 102308166

C49H64N4O9PSSi+2 — CID 102308166

About CID 102308166

CID 102308166 (PubChem CID 102308166) has the molecular formula C49H64N4O9PSSi+2 and a molecular weight of 944.20 g/mol.

Molecular Properties

• Compound Name: CID 102308166
• PubChem CID: 102308166
• Molecular Formula: C49H64N4O9PSSi+2
• Molecular Weight: 944.20 g/mol
• Exact Mass: 943.39
• IUPAC Name: —
• SMILES: CC[N+](CC)(CC)O[PH+]([S-])O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc([O+]C)cc1
• InChI: InChI=1S/C49H63N4O9PSSi/c1-11-53(12-2,13-3)62-63(64)60-43-41(34-58-49(36-22-18-15-19-23-36,37-24-28-39(56-7)29-25-37)38-26-30-40(57-8)31-27-38)59-46(44(43)61-65(9,10)48(4,5)6)52-33-32-42(51-47(52)55)50-45(54)35-20-16-14-17-21-35/h14-33,41,43-44,46,63H,11-13,34H2,1-10H3/q+1/p+1/t41-,43-,44-,46-/m1/s1
• InChIKey: FCRHBGCUQYTZAA-YLNUMMTGSA-O
• XLogP: 9.51
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.20
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 102308166?

The IUPAC name of CID 102308166 (CID 102308166) is not available.

What is the SMILES notation for CID 102308166?

The canonical SMILES for CID 102308166 is CC[N+](CC)(CC)O[PH+]([S-])O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc([O+]C)cc1.

What is the InChIKey of CID 102308166?

The InChIKey is FCRHBGCUQYTZAA-YLNUMMTGSA-O. The full InChI is InChI=1S/C49H63N4O9PSSi/c1-11-53(12-2,13-3)62-63(64)60-43-41(34-58-49(36-22-18-15-19-23-36,37-24-28-39(56-7)29-25-37)38-26-30-40(57-8)31-27-38)59-46(44(43)61-65(9,10)48(4,5)6)52-33-32-42(51-47(52)55)50-45(54)35-20-16-14-17-21-35/h14-33,41,43-44,46,63H,11-13,34H2,1-10H3/q+1/p+1/t41-,43-,44-,46-/m1/s1.

What are the key properties of CID 102308166?

CID 102308166 has a molecular weight of 944.20 g/mol, XLogP of 9.51, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 102308166 is sourced from PubChem (CID 102308166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).