About 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid
3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid (PubChem CID 142403986) has the molecular formula C45H86N2O4S
and a molecular weight of 751.26 g/mol. Its IUPAC name is 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid |
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| PubChem CID | 142403986 |
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| Molecular Formula | C45H86N2O4S |
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| Molecular Weight | 751.26 g/mol |
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| Exact Mass | 750.63 |
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| IUPAC Name | 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCN1CCCC(CCCS(=O)(=O)O)[C@@H]1CCCCCCC/C=C\CCCCCCCC |
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| InChI | InChI=1S/C45H86N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-44-43(36-34-42-52(49,50)51)35-33-40-47(44)41-39-46-45(48)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-44H,3-16,21-42H2,1-2H3,(H,46,48)(H,49,50,51)/b19-17-,20-18-/t43?,44-/m0/s1 |
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| InChIKey | KOLVRQCTXQRNFC-VPCBPUNXSA-N |
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| XLogP | 12.93 |
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| TPSA | 86.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 37 |
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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 | 751.26 |
| LogP ≤ 5 | 12.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid (CID 142403986) is 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCN1CCCC(CCCS(=O)(=O)O)[C@@H]1CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid?
The InChIKey is KOLVRQCTXQRNFC-VPCBPUNXSA-N. The full InChI is InChI=1S/C45H86N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-44-43(36-34-42-52(49,50)51)35-33-40-47(44)41-39-46-45(48)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-44H,3-16,21-42H2,1-2H3,(H,46,48)(H,49,50,51)/b19-17-,20-18-/t43?,44-/m0/s1.
What are the key properties of 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid?
3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid has a molecular weight of 751.26 g/mol, XLogP of 12.93, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(Z)-heptadec-8-enyl]-1-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]piperidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 142403986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).