About N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride
N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride (PubChem CID 54613225) has the molecular formula C30H43ClN4O2S
and a molecular weight of 559.22 g/mol. Its IUPAC name is N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride.
Molecular Properties
| Compound Name | N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride |
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| PubChem CID | 54613225 |
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| Molecular Formula | C30H43ClN4O2S |
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| Molecular Weight | 559.22 g/mol |
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| Exact Mass | 558.28 |
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| IUPAC Name | N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride |
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| SMILES | Cl.N/C(=N\C1CCCCC1)c1ccc(OCCSCCOc2ccc(/C(N)=N/C3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C30H42N4O2S.ClH/c31-29(33-25-7-3-1-4-8-25)23-11-15-27(16-12-23)35-19-21-37-22-20-36-28-17-13-24(14-18-28)30(32)34-26-9-5-2-6-10-26;/h11-18,25-26H,1-10,19-22H2,(H2,31,33)(H2,32,34);1H |
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| InChIKey | SLFOZWHGYJZOQD-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 95.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 559.22 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride (CID 54613225) is N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride is Cl.N/C(=N\C1CCCCC1)c1ccc(OCCSCCOc2ccc(/C(N)=N/C3CCCCC3)cc2)cc1.
What is the InChIKey of N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is SLFOZWHGYJZOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2S.ClH/c31-29(33-25-7-3-1-4-8-25)23-11-15-27(16-12-23)35-19-21-37-22-20-36-28-17-13-24(14-18-28)30(32)34-26-9-5-2-6-10-26;/h11-18,25-26H,1-10,19-22H2,(H2,31,33)(H2,32,34);1H.
What are the key properties of N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride?
N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 559.22 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-4-[2-[2-[4-(N'-cyclohexylcarbamimidoyl)phenoxy]ethylsulfanyl]ethoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 54613225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).