About 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol (PubChem CID 136897809) has the molecular formula C28H33N4O2+
and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol.
Molecular Properties
| Compound Name | 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol |
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| PubChem CID | 136897809 |
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| Molecular Formula | C28H33N4O2+ |
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| Molecular Weight | 457.60 g/mol |
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| Exact Mass | 457.26 |
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| IUPAC Name | 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol |
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| SMILES | Cc1cc(/C=N/Cc2ccccc2/N=C/c2ccccc2O)c(O)c(CN2CC[NH+](C)CC2)c1 |
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| InChI | InChI=1S/C28H32N4O2/c1-21-15-24(28(34)25(16-21)20-32-13-11-31(2)12-14-32)18-29-17-22-7-3-5-9-26(22)30-19-23-8-4-6-10-27(23)33/h3-10,15-16,18-19,33-34H,11-14,17,20H2,1-2H3/p+1/b29-18+,30-19+ |
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| InChIKey | JRCQJRGMAHOOND-ZZASANORSA-O |
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| XLogP | 3.11 |
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| TPSA | 72.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 457.60 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol?
The IUPAC name of 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol (CID 136897809) is 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol.
What is the SMILES notation for 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol?
The canonical SMILES for 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol is Cc1cc(/C=N/Cc2ccccc2/N=C/c2ccccc2O)c(O)c(CN2CC[NH+](C)CC2)c1.
What is the InChIKey of 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol?
The InChIKey is JRCQJRGMAHOOND-ZZASANORSA-O. The full InChI is InChI=1S/C28H32N4O2/c1-21-15-24(28(34)25(16-21)20-32-13-11-31(2)12-14-32)18-29-17-22-7-3-5-9-26(22)30-19-23-8-4-6-10-27(23)33/h3-10,15-16,18-19,33-34H,11-14,17,20H2,1-2H3/p+1/b29-18+,30-19+.
What are the key properties of 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol?
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol has a molecular weight of 457.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]methyliminomethyl]-4-methyl-6-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol is sourced from PubChem (CID 136897809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).