1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium

C25H21NPS+ — CID 149197636

About 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium

1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium (PubChem CID 149197636) has the molecular formula C25H21NPS+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium
• PubChem CID: 149197636
• Molecular Formula: C25H21NPS+
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.11
• IUPAC Name: 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium
• SMILES: CP1C(=Cc2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C25H21NPS/c1-27-23-13-7-8-14-24(23)28-25(27)17-20-15-16-26(18-19-9-3-2-4-10-19)22-12-6-5-11-21(20)22/h2-17H,18H2,1H3/q+1
• InChIKey: KTDCEDFPIRJFPA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium?

The IUPAC name of 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium (CID 149197636) is 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium.

What is the SMILES notation for 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium?

The canonical SMILES for 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium is CP1C(=Cc2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium?

The InChIKey is KTDCEDFPIRJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NPS/c1-27-23-13-7-8-14-24(23)28-25(27)17-20-15-16-26(18-19-9-3-2-4-10-19)22-12-6-5-11-21(20)22/h2-17H,18H2,1H3/q+1.

What are the key properties of 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium?

1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium has a molecular weight of 398.49 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium is sourced from PubChem (CID 149197636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).