[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

C33H32F3N2O2PS — CID 46930978

IUPAC[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H32N2PS.C2HF3O2/c1-26-31(34(35,28-19-9-3-10-20-28)29-21-11-4-12-22-29)33-25-15-13-23-30(33)32(26)24-14-5-8-18-27-16-6-2-7-17-27;3-2(4,5)1(6)7/h2-4,6-7,9-13,15-17,19-23,25H,5,8,14,18,24H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyOQXRAUGVENHHIF-UHFFFAOYSA-M
MW608.67 g/mol
LogP5.00
Rot. Bonds9

About [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate

[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (PubChem CID 46930978) has the molecular formula C33H32F3N2O2PS and a molecular weight of 608.67 g/mol. Its IUPAC name is [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
PubChem CID46930978
Molecular FormulaC33H32F3N2O2PS
Molecular Weight608.67 g/mol
Exact Mass608.19
IUPAC Name[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCCCc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H32N2PS.C2HF3O2/c1-26-31(34(35,28-19-9-3-10-20-28)29-21-11-4-12-22-29)33-25-15-13-23-30(33)32(26)24-14-5-8-18-27-16-6-2-7-17-27;3-2(4,5)1(6)7/h2-4,6-7,9-13,15-17,19-23,25H,5,8,14,18,24H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyOQXRAUGVENHHIF-UHFFFAOYSA-M
XLogP5.00
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate (CID 46930978) is [2-methyl-1-(5-phenylpentyl)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-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCCCc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
The InChIKey is OQXRAUGVENHHIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32N2PS.C2HF3O2/c1-26-31(34(35,28-19-9-3-10-20-28)29-21-11-4-12-22-29)33-25-15-13-23-30(33)32(26)24-14-5-8-18-27-16-6-2-7-17-27;3-2(4,5)1(6)7/h2-4,6-7,9-13,15-17,19-23,25H,5,8,14,18,24H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate?
[2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate has a molecular weight of 608.67 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(5-phenylpentyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;2,2,2-trifluoroacetate is sourced from PubChem (CID 46930978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).