3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate

C25H28N3O5PS — CID 154853355

About 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate

3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 154853355) has the molecular formula C25H28N3O5PS and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 154853355
• Molecular Formula: C25H28N3O5PS
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.15
• IUPAC Name: 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: O=P1(NCCCn2cc[n+](CCCS(=O)(=O)[O-])c2)C=C(c2ccccc2)OC(c2ccccc2)=C1
• InChI: InChI=1S/C25H28N3O5PS/c29-34(26-13-7-14-27-16-17-28(21-27)15-8-18-35(30,31)32)19-24(22-9-3-1-4-10-22)33-25(20-34)23-11-5-2-6-12-23/h1-6,9-12,16-17,19-21H,7-8,13-15,18H2,(H-,26,29,30,31,32)
• InChIKey: PJGVLAGHBBPPKS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 104.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate (CID 154853355) is 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate is O=P1(NCCCn2cc[n+](CCCS(=O)(=O)[O-])c2)C=C(c2ccccc2)OC(c2ccccc2)=C1.

What is the InChIKey of 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is PJGVLAGHBBPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O5PS/c29-34(26-13-7-14-27-16-17-28(21-27)15-8-18-35(30,31)32)19-24(22-9-3-1-4-10-22)33-25(20-34)23-11-5-2-6-12-23/h1-6,9-12,16-17,19-21H,7-8,13-15,18H2,(H-,26,29,30,31,32).

What are the key properties of 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate?

3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 513.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 154853355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).