About 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine (PubChem CID 24752806) has the molecular formula C53H98N4+2
and a molecular weight of 791.39 g/mol. Its IUPAC name is 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine.
Molecular Properties
| Compound Name | 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine |
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| PubChem CID | 24752806 |
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| Molecular Formula | C53H98N4+2 |
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| Molecular Weight | 791.39 g/mol |
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| Exact Mass | 790.78 |
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| IUPAC Name | 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine |
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| SMILES | NCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCCCCN)c2)c1 |
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| InChI | InChI=1S/C53H98N4/c54-44-34-28-22-16-9-5-1-3-7-11-18-24-30-36-46-56-48-38-42-52(50-56)40-32-26-20-14-13-15-21-27-33-41-53-43-39-49-57(51-53)47-37-31-25-19-12-8-4-2-6-10-17-23-29-35-45-55/h38-39,42-43,48-51H,1-37,40-41,44-47,54-55H2/q+2 |
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| InChIKey | AVNMESLIWMGKKY-UHFFFAOYSA-N |
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| XLogP | 14.40 |
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| TPSA | 59.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 44 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 791.39 |
| LogP ≤ 5 | 14.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine?
The IUPAC name of 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine (CID 24752806) is 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine.
What is the SMILES notation for 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine?
The canonical SMILES for 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine is NCCCCCCCCCCCCCCCC[n+]1cccc(CCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCCCCN)c2)c1.
What is the InChIKey of 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine?
The InChIKey is AVNMESLIWMGKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H98N4/c54-44-34-28-22-16-9-5-1-3-7-11-18-24-30-36-46-56-48-38-42-52(50-56)40-32-26-20-14-13-15-21-27-33-41-53-43-39-49-57(51-53)47-37-31-25-19-12-8-4-2-6-10-17-23-29-35-45-55/h38-39,42-43,48-51H,1-37,40-41,44-47,54-55H2/q+2.
What are the key properties of 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine?
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine has a molecular weight of 791.39 g/mol, XLogP of 14.40, 44 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine is sourced from PubChem (CID 24752806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).