About [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide (PubChem CID 87841619) has the molecular formula C27H36BrN3O4
and a molecular weight of 546.51 g/mol. Its IUPAC name is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide.
Molecular Properties
| Compound Name | [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide |
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| PubChem CID | 87841619 |
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| Molecular Formula | C27H36BrN3O4 |
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| Molecular Weight | 546.51 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide |
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| SMILES | Br.[H]/N=C1/c2cc(N(CC)C(=O)O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C27H35N3O4.BrH/c1-8-30(25(33)34)18-10-9-16-14-29(24(28)19(16)13-18)15-22(31)17-11-20(26(2,3)4)23(32)21(12-17)27(5,6)7;/h9-13,28,32H,8,14-15H2,1-7H3,(H,33,34);1H/b28-24-; |
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| InChIKey | JLGHCNBYPFMRNU-QQBZCDAESA-N |
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| XLogP | 6.09 |
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| TPSA | 104.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.51 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide?
The IUPAC name of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide (CID 87841619) is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide.
What is the SMILES notation for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide?
The canonical SMILES for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide is Br.[H]/N=C1/c2cc(N(CC)C(=O)O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide?
The InChIKey is JLGHCNBYPFMRNU-QQBZCDAESA-N. The full InChI is InChI=1S/C27H35N3O4.BrH/c1-8-30(25(33)34)18-10-9-16-14-29(24(28)19(16)13-18)15-22(31)17-11-20(26(2,3)4)23(32)21(12-17)27(5,6)7;/h9-13,28,32H,8,14-15H2,1-7H3,(H,33,34);1H/b28-24-;.
What are the key properties of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide?
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide has a molecular weight of 546.51 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide is sourced from PubChem (CID 87841619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).