About 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine
2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine (PubChem CID 71718960) has the molecular formula C32H42N8
and a molecular weight of 538.74 g/mol. Its IUPAC name is 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine.
Molecular Properties
| Compound Name | 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine |
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| PubChem CID | 71718960 |
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| Molecular Formula | C32H42N8 |
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| Molecular Weight | 538.74 g/mol |
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| Exact Mass | 538.35 |
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| IUPAC Name | 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine |
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| SMILES | N/C(=N\CCCNCCCCNCCC/N=C(\N)Nc1cccc2ccccc12)Nc1cccc2ccccc12 |
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| InChI | InChI=1S/C32H42N8/c33-31(39-29-17-7-13-25-11-1-3-15-27(25)29)37-23-9-21-35-19-5-6-20-36-22-10-24-38-32(34)40-30-18-8-14-26-12-2-4-16-28(26)30/h1-4,7-8,11-18,35-36H,5-6,9-10,19-24H2,(H3,33,37,39)(H3,34,38,40) |
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| InChIKey | HYRYDBPFIXNJEE-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 124.88 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.74 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 6 |
| 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 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine?
The IUPAC name of 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine (CID 71718960) is 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine.
What is the SMILES notation for 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine?
The canonical SMILES for 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine is N/C(=N\CCCNCCCCNCCC/N=C(\N)Nc1cccc2ccccc12)Nc1cccc2ccccc12.
What is the InChIKey of 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine?
The InChIKey is HYRYDBPFIXNJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8/c33-31(39-29-17-7-13-25-11-1-3-15-27(25)29)37-23-9-21-35-19-5-6-20-36-22-10-24-38-32(34)40-30-18-8-14-26-12-2-4-16-28(26)30/h1-4,7-8,11-18,35-36H,5-6,9-10,19-24H2,(H3,33,37,39)(H3,34,38,40).
What are the key properties of 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine?
2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine has a molecular weight of 538.74 g/mol, XLogP of 4.89, 15 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[[amino-(naphthalen-1-ylamino)methylidene]amino]propylamino]butylamino]propyl]-1-naphthalen-1-ylguanidine is sourced from PubChem (CID 71718960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).