About 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide
1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide (PubChem CID 46231568) has the molecular formula C28H30Br2N2
and a molecular weight of 554.37 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide.
Molecular Properties
| Compound Name | 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide |
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| PubChem CID | 46231568 |
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| Molecular Formula | C28H30Br2N2 |
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| Molecular Weight | 554.37 g/mol |
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| Exact Mass | 552.08 |
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| IUPAC Name | 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide |
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| SMILES | Cc1cc[n+](CCC#Cc2ccc(C#CCC[n+]3ccc(C)c(C)c3)cc2)cc1C.[Br-].[Br-] |
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| InChI | InChI=1S/C28H30N2.2BrH/c1-23-15-19-29(21-25(23)3)17-7-5-9-27-11-13-28(14-12-27)10-6-8-18-30-20-16-24(2)26(4)22-30;;/h11-16,19-22H,7-8,17-18H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | CLQBJVUGLVFYHJ-UHFFFAOYSA-L |
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| XLogP | -1.61 |
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| TPSA | 7.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.37 |
| LogP ≤ 5 | -1.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The IUPAC name of 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide (CID 46231568) is 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide.
What is the SMILES notation for 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The canonical SMILES for 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide is Cc1cc[n+](CCC#Cc2ccc(C#CCC[n+]3ccc(C)c(C)c3)cc2)cc1C.[Br-].[Br-].
What is the InChIKey of 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The InChIKey is CLQBJVUGLVFYHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H30N2.2BrH/c1-23-15-19-29(21-25(23)3)17-7-5-9-27-11-13-28(14-12-27)10-6-8-18-30-20-16-24(2)26(4)22-30;;/h11-16,19-22H,7-8,17-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide has a molecular weight of 554.37 g/mol, XLogP of -1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(3,4-dimethylpyridin-1-ium-1-yl)but-1-ynyl]phenyl]but-3-ynyl]-3,4-dimethylpyridin-1-ium dibromide is sourced from PubChem (CID 46231568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).