About [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate
[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate (PubChem CID 10187406) has the molecular formula C30H30N2O6S
and a molecular weight of 546.65 g/mol. Its IUPAC name is [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate.
Molecular Properties
| Compound Name | [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate |
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| PubChem CID | 10187406 |
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| Molecular Formula | C30H30N2O6S |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.18 |
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| IUPAC Name | [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate |
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| SMILES | [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OS(=O)(=O)O)cc4)cc3)c2)cc1 |
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| InChI | InChI=1S/C30H30N2O6S/c1-30(2,25-10-16-28(17-11-25)38-39(33,34)35)24-8-14-27(15-9-24)37-20-22-5-3-4-21(18-22)19-36-26-12-6-23(7-13-26)29(31)32/h3-18H,19-20H2,1-2H3,(H3,31,32)(H,33,34,35) |
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| InChIKey | LURZROVMOMARJX-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 131.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 546.65 |
| LogP ≤ 5 | 5.64 |
| 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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate (CID 10187406) is [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OS(=O)(=O)O)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
The InChIKey is LURZROVMOMARJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-30(2,25-10-16-28(17-11-25)38-39(33,34)35)24-8-14-27(15-9-24)37-20-22-5-3-4-21(18-22)19-36-26-12-6-23(7-13-26)29(31)32/h3-18H,19-20H2,1-2H3,(H3,31,32)(H,33,34,35).
What are the key properties of [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate?
[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate has a molecular weight of 546.65 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 10187406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).