About (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium
(2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium (PubChem CID 143521145) has the molecular formula C30H25Cl2N4O2+
and a molecular weight of 544.46 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium.
Molecular Properties
| Compound Name | (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium |
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| PubChem CID | 143521145 |
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| Molecular Formula | C30H25Cl2N4O2+ |
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| Molecular Weight | 544.46 g/mol |
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| Exact Mass | 543.13 |
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| IUPAC Name | (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium |
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| SMILES | NC(=O)C[NH2+]c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3cccc(O)c3)cc2)cc1 |
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| InChI | InChI=1S/C30H24Cl2N4O2/c31-22-8-13-26(27(32)16-22)28-18-36(24-11-9-23(10-12-24)34-17-29(33)38)30(35-28)14-19-4-6-20(7-5-19)21-2-1-3-25(37)15-21/h1-13,15-16,18,34,37H,14,17H2,(H2,33,38)/p+1 |
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| InChIKey | HTILSVBFXYNAMC-UHFFFAOYSA-O |
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| XLogP | 5.49 |
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| TPSA | 97.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.46 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium?
The IUPAC name of (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium (CID 143521145) is (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium.
What is the SMILES notation for (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium?
The canonical SMILES for (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium is NC(=O)C[NH2+]c1ccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3cccc(O)c3)cc2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium?
The InChIKey is HTILSVBFXYNAMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24Cl2N4O2/c31-22-8-13-26(27(32)16-22)28-18-36(24-11-9-23(10-12-24)34-17-29(33)38)30(35-28)14-19-4-6-20(7-5-19)21-2-1-3-25(37)15-21/h1-13,15-16,18,34,37H,14,17H2,(H2,33,38)/p+1.
What are the key properties of (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium?
(2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium has a molecular weight of 544.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[4-[4-(2,4-dichlorophenyl)-2-[[4-(3-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]phenyl]azanium is sourced from PubChem (CID 143521145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).