About methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)
methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) (PubChem CID 173402104) has the molecular formula C88H115N3O36S10
and a molecular weight of 2111.54 g/mol. Its IUPAC name is methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol).
Molecular Properties
| Compound Name | methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) |
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| PubChem CID | 173402104 |
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| Molecular Formula | C88H115N3O36S10 |
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| Molecular Weight | 2111.54 g/mol |
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| Exact Mass | 2109.45 |
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| IUPAC Name | methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) |
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| SMILES | CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O |
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| InChI | InChI=1S/3C26H25NO2.10CH4O3S/c3*1-26(16-29,13-14-28)27-15-18-11-12-23-21-9-3-6-17-5-2-8-20(24(17)21)22-10-4-7-19(18)25(22)23;10*1-5(2,3)4/h3*2-12,27-29H,13-16H2,1H3;10*1H3,(H,2,3,4) |
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| InChIKey | NPQYJFKCTKIQMG-UHFFFAOYSA-N |
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| XLogP | 9.92 |
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| TPSA | 701.17 Ų |
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| H-Bond Donors | 19 |
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| H-Bond Acceptors | 29 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 137 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 2111.54 |
| LogP ≤ 5 | 9.92 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The IUPAC name of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) (CID 173402104) is methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol).
What is the SMILES notation for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The canonical SMILES for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) is CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CC(CO)(CCO)NCc1ccc2c3cccc4cccc(c5cccc1c52)c43.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
The InChIKey is NPQYJFKCTKIQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H25NO2.10CH4O3S/c3*1-26(16-29,13-14-28)27-15-18-11-12-23-21-9-3-6-17-5-2-8-20(24(17)21)22-10-4-7-19(18)25(22)23;10*1-5(2,3)4/h3*2-12,27-29H,13-16H2,1H3;10*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol)?
methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) has a molecular weight of 2111.54 g/mol, XLogP of 9.92, 18 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;tris(2-methyl-2-(perylen-3-ylmethylamino)butane-1,4-diol) is sourced from PubChem (CID 173402104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).