About 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (PubChem CID 16735405) has the molecular formula C21H30Br2N4O10S2
and a molecular weight of 722.43 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).
Molecular Properties
| Compound Name | 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) |
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| PubChem CID | 16735405 |
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| Molecular Formula | C21H30Br2N4O10S2 |
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| Molecular Weight | 722.43 g/mol |
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| Exact Mass | 719.98 |
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| IUPAC Name | 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) |
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| SMILES | O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1 |
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| InChI | InChI=1S/C17H18Br2N4O2.2C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;2*3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6) |
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| InChIKey | VFDASNWZZRLEAU-UHFFFAOYSA-N |
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| XLogP | 1.36 |
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| TPSA | 267.40 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 722.43 |
| LogP ≤ 5 | 1.36 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The IUPAC name of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) (CID 16735405) is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid).
What is the SMILES notation for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The canonical SMILES for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is O=S(=O)(O)CCO.O=S(=O)(O)CCO.[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
The InChIKey is VFDASNWZZRLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N4O2.2C2H6O4S/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19;2*3-1-2-7(4,5)6/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6).
What are the key properties of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)?
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) has a molecular weight of 722.43 g/mol, XLogP of 1.36, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid) is sourced from PubChem (CID 16735405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).