About (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate
(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate (PubChem CID 6398385) has the molecular formula C24H18FN4O5-
and a molecular weight of 461.43 g/mol. Its IUPAC name is (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate.
Molecular Properties
| Compound Name | (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate |
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| PubChem CID | 6398385 |
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| Molecular Formula | C24H18FN4O5- |
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| Molecular Weight | 461.43 g/mol |
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| Exact Mass | 461.13 |
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| IUPAC Name | (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate |
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| SMILES | NC(=[NH2+])c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3ccccc3F)c1[O-])[NH+]=2 |
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| InChI | InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/p-1/t14-,23?/m1/s1 |
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| InChIKey | JRNTZSMYJQPJFE-PDNQZYNLSA-M |
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| XLogP | -4.96 |
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| TPSA | 181.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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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 | 461.43 |
| LogP ≤ 5 | -4.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate?
The IUPAC name of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate (CID 6398385) is (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate.
What is the SMILES notation for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate?
The canonical SMILES for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate is NC(=[NH2+])c1ccc2c(c1)=NC(c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3ccccc3F)c1[O-])[NH+]=2.
What is the InChIKey of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate?
The InChIKey is JRNTZSMYJQPJFE-PDNQZYNLSA-M. The full InChI is InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,23,32H,10H2,(H3,26,27)(H,30,31)(H,33,34)/p-1/t14-,23?/m1/s1.
What are the key properties of (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate?
(2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate has a molecular weight of 461.43 g/mol, XLogP of -4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-[amino(azaniumylidene)methyl]-2H-benzimidazol-1-ium-2-yl]-5-(2-fluorophenyl)-4-oxidophenyl]butanedioate is sourced from PubChem (CID 6398385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).