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

C33H28BrN2PS — CID 72736542

IUPAC[2-methyl-1-[(E)-3-naphthalen-2-ylprop-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/c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C33H28N2PS.BrH/c1-26-33(36(37,30-16-4-2-5-17-30)31-18-6-3-7-19-31)35-23-11-10-20-32(35)34(26)24-12-13-27-21-22-28-14-8-9-15-29(28)25-27;/h2-23,25H,24H2,1H3;1H/q+1;/p-1/b13-12+;
InChIKeyDMRUTZUETLGBIJ-UEIGIMKUSA-M
MW595.55 g/mol
LogP3.16
Rot. Bonds6

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

[2-methyl-1-[(E)-3-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (PubChem CID 72736542) has the molecular formula C33H28BrN2PS and a molecular weight of 595.55 g/mol. Its IUPAC name is [2-methyl-1-[(E)-3-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide
PubChem CID72736542
Molecular FormulaC33H28BrN2PS
Molecular Weight595.55 g/mol
Exact Mass594.09
IUPAC Name[2-methyl-1-[(E)-3-naphthalen-2-ylprop-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/c1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C33H28N2PS.BrH/c1-26-33(36(37,30-16-4-2-5-17-30)31-18-6-3-7-19-31)35-23-11-10-20-32(35)34(26)24-12-13-27-21-22-28-14-8-9-15-29(28)25-27;/h2-23,25H,24H2,1H3;1H/q+1;/p-1/b13-12+;
InChIKeyDMRUTZUETLGBIJ-UEIGIMKUSA-M
XLogP3.16
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.55
LogP ≤ 53.16
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

6-Methyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine
CID 667720
2,6-Diphenylimidazo[1,2-a]pyridine
CID 58880626
3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide
CID 46930969
3,7-Diphenylimidazo[1,2-a]pyridine
CID 5329339
7-Phenyl-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
CID 5329340
Imidazopyridine 10b
CID 5329341
Imidazopyridine 12d
CID 5329350
2-[4-(4-Carbamimidoylphenyl)phenyl]imidazo[1,2-a]pyridine-6-carboximidamide
CID 9975423
2,3-Diphenylimidazo[1,2-a]pyridine
CID 722214
7-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine
CID 667718
[1-[(E)-cinnamyl]-2-methyl-imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-thioxo-phosphorane;bromide
CID 44634573
6-(4-(naphthalen-2-yl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444230

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(E)-3-naphthalen-2-ylprop-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-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (CID 72736542) is [2-methyl-1-[(E)-3-naphthalen-2-ylprop-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-naphthalen-2-ylprop-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-naphthalen-2-ylprop-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/c1ccc2ccccc2c1.[Br-].
What is the InChIKey of [2-methyl-1-[(E)-3-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The InChIKey is DMRUTZUETLGBIJ-UEIGIMKUSA-M. The full InChI is InChI=1S/C33H28N2PS.BrH/c1-26-33(36(37,30-16-4-2-5-17-30)31-18-6-3-7-19-31)35-23-11-10-20-32(35)34(26)24-12-13-27-21-22-28-14-8-9-15-29(28)25-27;/h2-23,25H,24H2,1H3;1H/q+1;/p-1/b13-12+;.
What are the key properties of [2-methyl-1-[(E)-3-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
[2-methyl-1-[(E)-3-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide has a molecular weight of 595.55 g/mol, XLogP of 3.16, 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-naphthalen-2-ylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide is sourced from PubChem (CID 72736542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).