About N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45263699) has the molecular formula C30H48Cl2N6
and a molecular weight of 563.66 g/mol. Its IUPAC name is N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
Molecular Properties
| Compound Name | N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride |
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| PubChem CID | 45263699 |
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| Molecular Formula | C30H48Cl2N6 |
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| Molecular Weight | 563.66 g/mol |
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| Exact Mass | 562.33 |
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| IUPAC Name | N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride |
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| SMILES | CCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCCC)cc3)CC2)cc1.Cl.Cl |
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| InChI | InChI=1S/C30H46N6.2ClH/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2;;/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34);2*1H |
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| InChIKey | RDXSDFYRTUVVGS-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 83.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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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 | 563.66 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45263699) is N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is CCCCCC/N=C(\N)c1ccc(N2CCN(c3ccc(/C(N)=N/CCCCCC)cc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is RDXSDFYRTUVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6.2ClH/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2;;/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34);2*1H.
What are the key properties of N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 563.66 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45263699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).