About N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate
N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate (PubChem CID 91758730) has the molecular formula C21H32N6O4S
and a molecular weight of 464.59 g/mol. Its IUPAC name is N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate |
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| PubChem CID | 91758730 |
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| Molecular Formula | C21H32N6O4S |
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| Molecular Weight | 464.59 g/mol |
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| Exact Mass | 464.22 |
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| IUPAC Name | N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate |
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| SMILES | C[N+]1(CCN=C=NC2CCC(N=[N+]=[N-])CC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1 |
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| InChI | InChI=1S/C14H25N6O.C7H8O3S/c1-20(8-10-21-11-9-20)7-6-16-12-17-13-2-4-14(5-3-13)18-19-15;1-6-2-4-7(5-3-6)11(8,9)10/h13-14H,2-11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 |
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| InChIKey | YXSXASYTJMFBOJ-UHFFFAOYSA-M |
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| XLogP | 3.16 |
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| TPSA | 139.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.59 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The IUPAC name of N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate (CID 91758730) is N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate.
What is the SMILES notation for N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The canonical SMILES for N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate is C[N+]1(CCN=C=NC2CCC(N=[N+]=[N-])CC2)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
The InChIKey is YXSXASYTJMFBOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N6O.C7H8O3S/c1-20(8-10-21-11-9-20)7-6-16-12-17-13-2-4-14(5-3-13)18-19-15;1-6-2-4-7(5-3-6)11(8,9)10/h13-14H,2-11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate?
N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate has a molecular weight of 464.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-azidocyclohexyl)-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]methanediimine;4-methylbenzenesulfonate is sourced from PubChem (CID 91758730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).