About [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide
[2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (PubChem CID 46930971) has the molecular formula C30H30BrN2PS
and a molecular weight of 561.53 g/mol. Its IUPAC name is [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide.
Molecular Properties
| Compound Name | [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide |
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| PubChem CID | 46930971 |
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| Molecular Formula | C30H30BrN2PS |
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| Molecular Weight | 561.53 g/mol |
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| Exact Mass | 560.11 |
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| IUPAC Name | [2-methyl-1-(4-phenylbutyl)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+]2ccccc2n1CCCCc1ccccc1.[Br-] |
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| InChI | InChI=1S/C30H30N2PS.BrH/c1-25-30(33(34,27-18-7-3-8-19-27)28-20-9-4-10-21-28)32-24-14-12-22-29(32)31(25)23-13-11-17-26-15-5-2-6-16-26;/h2-10,12,14-16,18-22,24H,11,13,17,23H2,1H3;1H/q+1;/p-1 |
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| InChIKey | JVKYDIHMCNAXCP-UHFFFAOYSA-M |
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| XLogP | 2.32 |
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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 | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.53 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The IUPAC name of [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide (CID 46930971) is [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide.
What is the SMILES notation for [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The canonical SMILES for [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide is Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1CCCCc1ccccc1.[Br-].
What is the InChIKey of [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
The InChIKey is JVKYDIHMCNAXCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N2PS.BrH/c1-25-30(33(34,27-18-7-3-8-19-27)28-20-9-4-10-21-28)32-24-14-12-22-29(32)31(25)23-13-11-17-26-15-5-2-6-16-26;/h2-10,12,14-16,18-22,24H,11,13,17,23H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide?
[2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide has a molecular weight of 561.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-phenylbutyl)imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane bromide is sourced from PubChem (CID 46930971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).