About 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone
4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone (PubChem CID 10099543) has the molecular formula C33H34N2O5S
and a molecular weight of 570.71 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone.
Molecular Properties
| Compound Name | 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone |
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| PubChem CID | 10099543 |
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| Molecular Formula | C33H34N2O5S |
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| Molecular Weight | 570.71 g/mol |
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| Exact Mass | 570.22 |
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| IUPAC Name | 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone |
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| SMILES | C[N+]1(CCn2cc(C(=O)c3cccc4ccccc34)c3ccccc32)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1 |
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| InChI | InChI=1S/C26H27N2O2.C7H8O3S/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,19H,13-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 |
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| InChIKey | FJQSBJXHAFGFSD-UHFFFAOYSA-M |
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| XLogP | 5.40 |
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| TPSA | 88.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.71 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone (CID 10099543) is 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone is C[N+]1(CCn2cc(C(=O)c3cccc4ccccc34)c3ccccc32)CCOCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone?
The InChIKey is FJQSBJXHAFGFSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2O2.C7H8O3S/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,19H,13-18H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone?
4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 570.71 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 10099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).