About 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine
2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine (PubChem CID 163889679) has the molecular formula C27H31FI2N6
and a molecular weight of 712.39 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine.
Molecular Properties
| Compound Name | 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine |
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| PubChem CID | 163889679 |
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| Molecular Formula | C27H31FI2N6 |
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| Molecular Weight | 712.39 g/mol |
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| Exact Mass | 712.07 |
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| IUPAC Name | 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine |
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| SMILES | NC(N)=NCCCc1cccc(-c2cc(-c3cccc(CCCN=C(N)N)c3)cc(C(F)(I)I)c2)c1 |
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| InChI | InChI=1S/C27H31FI2N6/c28-27(29,30)24-16-22(20-9-1-5-18(13-20)7-3-11-35-25(31)32)15-23(17-24)21-10-2-6-19(14-21)8-4-12-36-26(33)34/h1-2,5-6,9-10,13-17H,3-4,7-8,11-12H2,(H4,31,32,35)(H4,33,34,36) |
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| InChIKey | QALZJDANMXFPHV-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 128.80 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.39 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine?
The IUPAC name of 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine (CID 163889679) is 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine?
The canonical SMILES for 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine is NC(N)=NCCCc1cccc(-c2cc(-c3cccc(CCCN=C(N)N)c3)cc(C(F)(I)I)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine?
The InChIKey is QALZJDANMXFPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FI2N6/c28-27(29,30)24-16-22(20-9-1-5-18(13-20)7-3-11-35-25(31)32)15-23(17-24)21-10-2-6-19(14-21)8-4-12-36-26(33)34/h1-2,5-6,9-10,13-17H,3-4,7-8,11-12H2,(H4,31,32,35)(H4,33,34,36).
What are the key properties of 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine?
2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine has a molecular weight of 712.39 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[3-[3-(diaminomethylideneamino)propyl]phenyl]-5-[fluoro(diiodo)methyl]phenyl]phenyl]propyl]guanidine is sourced from PubChem (CID 163889679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).