1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide

C28H24BrN2OPS — CID 72735979

IUPAC1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C(=O)Cc1ccccc1.[Br-]
InChIInChI=1S/C28H24N2OPS.BrH/c1-22-28(32(33,24-15-7-3-8-16-24)25-17-9-4-10-18-25)29-20-12-11-19-26(29)30(22)27(31)21-23-13-5-2-6-14-23;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyTXPZFDWGJMGDRM-UHFFFAOYSA-M
MW547.46 g/mol
LogP1.18
Rot. Bonds5

About 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide

1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide (PubChem CID 72735979) has the molecular formula C28H24BrN2OPS and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide.

Molecular Properties

Compound Name1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide
PubChem CID72735979
Molecular FormulaC28H24BrN2OPS
Molecular Weight547.46 g/mol
Exact Mass546.05
IUPAC Name1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C(=O)Cc1ccccc1.[Br-]
InChIInChI=1S/C28H24N2OPS.BrH/c1-22-28(32(33,24-15-7-3-8-16-24)25-17-9-4-10-18-25)29-20-12-11-19-26(29)30(22)27(31)21-23-13-5-2-6-14-23;/h2-20H,21H2,1H3;1H/q+1;/p-1
InChIKeyTXPZFDWGJMGDRM-UHFFFAOYSA-M
XLogP1.18
TPSA26.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide?
The IUPAC name of 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide (CID 72735979) is 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide.
What is the SMILES notation for 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide?
The canonical SMILES for 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C(=O)Cc1ccccc1.[Br-].
What is the InChIKey of 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide?
The InChIKey is TXPZFDWGJMGDRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N2OPS.BrH/c1-22-28(32(33,24-15-7-3-8-16-24)25-17-9-4-10-18-25)29-20-12-11-19-26(29)30(22)27(31)21-23-13-5-2-6-14-23;/h2-20H,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide?
1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide has a molecular weight of 547.46 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diphenylphosphinothioyl-2-methylimidazo[1,2-a]pyridin-4-ium-1-yl)-2-phenylethanone bromide is sourced from PubChem (CID 72735979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).