About [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride
[4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride (PubChem CID 173038250) has the molecular formula C29H28Cl2N4O
and a molecular weight of 519.48 g/mol. Its IUPAC name is [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride.
Molecular Properties
| Compound Name | [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride |
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| PubChem CID | 173038250 |
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| Molecular Formula | C29H28Cl2N4O |
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| Molecular Weight | 519.48 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride |
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| SMILES | Cl.NCc1ccc(-c2nc3ccnc(OCCCc4cccc[nH+]4)c3cc2-c2ccccc2)cc1.[Cl-] |
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| InChI | InChI=1S/C29H26N4O.2ClH/c30-20-21-11-13-23(14-12-21)28-25(22-7-2-1-3-8-22)19-26-27(33-28)15-17-32-29(26)34-18-6-10-24-9-4-5-16-31-24;;/h1-5,7-9,11-17,19H,6,10,18,20,30H2;2*1H |
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| InChIKey | KMRHNUIPANXMSW-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 75.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.48 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride?
The IUPAC name of [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride (CID 173038250) is [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride.
What is the SMILES notation for [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride?
The canonical SMILES for [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride is Cl.NCc1ccc(-c2nc3ccnc(OCCCc4cccc[nH+]4)c3cc2-c2ccccc2)cc1.[Cl-].
What is the InChIKey of [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride?
The InChIKey is KMRHNUIPANXMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O.2ClH/c30-20-21-11-13-23(14-12-21)28-25(22-7-2-1-3-8-22)19-26-27(33-28)15-17-32-29(26)34-18-6-10-24-9-4-5-16-31-24;;/h1-5,7-9,11-17,19H,6,10,18,20,30H2;2*1H.
What are the key properties of [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride?
[4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride has a molecular weight of 519.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-phenyl-5-(3-pyridin-1-ium-2-ylpropoxy)-1,6-naphthyridin-2-yl]phenyl]methanamine;chloride;hydrochloride is sourced from PubChem (CID 173038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).