[2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

C31H28F3N2O2PS — CID 72735981

About [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

[2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (PubChem CID 72735981) has the molecular formula C31H28F3N2O2PS and a molecular weight of 580.61 g/mol. Its IUPAC name is [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
• PubChem CID: 72735981
• Molecular Formula: C31H28F3N2O2PS
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.16
• IUPAC Name: [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
• SMILES: Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCc1ccccc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H28N2PS.C2HF3O2/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;3-2(4,5)1(6)7/h2-12,14-15,17-22H,13,16,23H2,1H3;(H,6,7)/q+1;/p-1
• InChIKey: WJQLLUGJFPVODI-UHFFFAOYSA-M
• XLogP: 4.22
• TPSA: 49.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?

The IUPAC name of [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (CID 72735981) is [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate.

What is the SMILES notation for [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?

The canonical SMILES for [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCc1ccccc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?

The InChIKey is WJQLLUGJFPVODI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28N2PS.C2HF3O2/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;3-2(4,5)1(6)7/h2-12,14-15,17-22H,13,16,23H2,1H3;(H,6,7)/q+1;/p-1.

What are the key properties of [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?

[2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate has a molecular weight of 580.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-(3-phenylpropyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is sourced from PubChem (CID 72735981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).