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 |
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| PubChem CID | 72736542 |
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| Molecular Formula | C33H28BrN2PS |
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| Molecular Weight | 595.55 g/mol |
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| Exact Mass | 594.09 |
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| 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 |
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| SMILES | Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C/C=C/c1ccc2ccccc2c1.[Br-] |
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| InChI | 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+; |
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| InChIKey | DMRUTZUETLGBIJ-UEIGIMKUSA-M |
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| XLogP | 3.16 |
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| TPSA | 9.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 595.55 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 [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).