[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide

C29H26BrN2PS — CID 46930969

IUPAC[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccccc1.[Br-]
InChIInChI=1S/C29H26N2PS.BrH/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;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;
InChIKeyCJAQCMBWGUOBIX-ZUQRMPMESA-M
MW545.49 g/mol
LogP2.01
Rot. Bonds6

About [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide

[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (PubChem CID 46930969) has the molecular formula C29H26BrN2PS and a molecular weight of 545.49 g/mol. Its IUPAC name is [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide.

Molecular Properties

Compound Name[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide
PubChem CID46930969
Molecular FormulaC29H26BrN2PS
Molecular Weight545.49 g/mol
Exact Mass544.07
IUPAC Name[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide
SMILESCc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccccc1.[Br-]
InChIInChI=1S/C29H26N2PS.BrH/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;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;
InChIKeyCJAQCMBWGUOBIX-ZUQRMPMESA-M
XLogP2.01
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-1-Methyl-6-Phenylimidazo(4,5-b)Pyridine
CID 1530
Glu-P 1
CID 49971
Miransertib
CID 53262401
2-(Hydroxyamino)-1-methyl-6-phenylimidazo(4,5-b)pyridine
CID 104954
Fazadinium Bromide
CID 6321422
2-(4-Bromophenyl)imidazo[1,2-a]pyridine
CID 623416
6-Methyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine
CID 667720
2,6-Diphenylimidazo[1,2-a]pyridine
CID 58880626
2-(4-Fluorophenyl)imidazo[1,2-a]pyridine
CID 735319
2-(4-Bromophenyl)-6-methylimidazo[1,2-a]pyridine
CID 837893
2-Phenylimidazo(1,2-a)pyridine
CID 201136
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The IUPAC name of [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (CID 46930969) is [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide.
What is the SMILES notation for [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The canonical SMILES for [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccccc1.[Br-].
What is the InChIKey of [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The InChIKey is CJAQCMBWGUOBIX-ZUQRMPMESA-M. The full InChI is InChI=1S/C29H26N2PS.BrH/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;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;.
What are the key properties of [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide has a molecular weight of 545.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide is sourced from PubChem (CID 46930969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).