About 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide
3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide (PubChem CID 6508716) has the molecular formula C47H77Br2N3
and a molecular weight of 843.96 g/mol. Its IUPAC name is 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide.
Molecular Properties
| Compound Name | 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide |
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| PubChem CID | 6508716 |
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| Molecular Formula | C47H77Br2N3 |
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| Molecular Weight | 843.96 g/mol |
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| Exact Mass | 841.45 |
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| IUPAC Name | 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide |
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| SMILES | CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2cc(/C=C/c3cc[n+](CCC[N+](C)(C)C)cc3)ccc2c1.[Br-].[Br-] |
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| InChI | InChI=1S/C47H77N3.2BrH/c1-6-8-10-12-14-16-18-20-22-24-36-49(37-25-23-21-19-17-15-13-11-9-7-2)47-32-31-45-41-44(29-30-46(45)42-47)28-27-43-33-38-48(39-34-43)35-26-40-50(3,4)5;;/h27-34,38-39,41-42H,6-26,35-37,40H2,1-5H3;2*1H/q+2;;/p-2 |
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| InChIKey | RLNBOWRRFPGYBV-UHFFFAOYSA-L |
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| XLogP | 7.05 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 843.96 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide?
The IUPAC name of 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide (CID 6508716) is 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide.
What is the SMILES notation for 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide?
The canonical SMILES for 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2cc(/C=C/c3cc[n+](CCC[N+](C)(C)C)cc3)ccc2c1.[Br-].[Br-].
What is the InChIKey of 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide?
The InChIKey is RLNBOWRRFPGYBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H77N3.2BrH/c1-6-8-10-12-14-16-18-20-22-24-36-49(37-25-23-21-19-17-15-13-11-9-7-2)47-32-31-45-41-44(29-30-46(45)42-47)28-27-43-33-38-48(39-34-43)35-26-40-50(3,4)5;;/h27-34,38-39,41-42H,6-26,35-37,40H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide?
3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide has a molecular weight of 843.96 g/mol, XLogP of 7.05, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[6-(didodecylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-trimethylazanium dibromide is sourced from PubChem (CID 6508716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).