About N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride
N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (PubChem CID 44531856) has the molecular formula C40H45ClN4
and a molecular weight of 617.28 g/mol. Its IUPAC name is N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.
Molecular Properties
| Compound Name | N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride |
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| PubChem CID | 44531856 |
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| Molecular Formula | C40H45ClN4 |
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| Molecular Weight | 617.28 g/mol |
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| Exact Mass | 616.33 |
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| IUPAC Name | N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride |
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| SMILES | Cl.c1ccc2c(c1)cc(CNCCCN1CCN(CCCNCc3cc4ccccc4c4ccccc34)CC1)c1ccccc12 |
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| InChI | InChI=1S/C40H44N4.ClH/c1-3-13-35-31(11-1)27-33(37-15-5-7-17-39(35)37)29-41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-30-34-28-32-12-2-4-14-36(32)40-18-8-6-16-38(34)40;/h1-8,11-18,27-28,41-42H,9-10,19-26,29-30H2;1H |
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| InChIKey | UNJLYUZHZJJCRG-UHFFFAOYSA-N |
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| XLogP | 8.00 |
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| TPSA | 30.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.28 |
| LogP ≤ 5 | 8.00 |
| 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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The IUPAC name of N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride (CID 44531856) is N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The canonical SMILES for N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is Cl.c1ccc2c(c1)cc(CNCCCN1CCN(CCCNCc3cc4ccccc4c4ccccc34)CC1)c1ccccc12.
What is the InChIKey of N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
The InChIKey is UNJLYUZHZJJCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4.ClH/c1-3-13-35-31(11-1)27-33(37-15-5-7-17-39(35)37)29-41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-30-34-28-32-12-2-4-14-36(32)40-18-8-6-16-38(34)40;/h1-8,11-18,27-28,41-42H,9-10,19-26,29-30H2;1H.
What are the key properties of N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride?
N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride has a molecular weight of 617.28 g/mol, XLogP of 8.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenanthren-9-ylmethyl)-3-[4-[3-(phenanthren-9-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 44531856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).