About N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine
N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine (PubChem CID 10053429) has the molecular formula C30H27Cl2N7
and a molecular weight of 556.50 g/mol. Its IUPAC name is N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine.
Molecular Properties
| Compound Name | N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine |
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| PubChem CID | 10053429 |
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| Molecular Formula | C30H27Cl2N7 |
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| Molecular Weight | 556.50 g/mol |
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| Exact Mass | 555.17 |
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| IUPAC Name | N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine |
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| SMILES | Clc1nnc(NCCCNCCCNc2nnc(Cl)c3cc4ccccc4cc23)c2cc3ccccc3cc12 |
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| InChI | InChI=1S/C30H27Cl2N7/c31-27-23-15-19-7-1-3-9-21(19)17-25(23)29(38-36-27)34-13-5-11-33-12-6-14-35-30-26-18-22-10-4-2-8-20(22)16-24(26)28(32)37-39-30/h1-4,7-10,15-18,33H,5-6,11-14H2,(H,34,38)(H,35,39) |
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| InChIKey | BFEJESHDISRTJN-UHFFFAOYSA-N |
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| XLogP | 7.08 |
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| TPSA | 87.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.50 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine?
The IUPAC name of N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine (CID 10053429) is N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine is Clc1nnc(NCCCNCCCNc2nnc(Cl)c3cc4ccccc4cc23)c2cc3ccccc3cc12.
What is the InChIKey of N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine?
The InChIKey is BFEJESHDISRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N7/c31-27-23-15-19-7-1-3-9-21(19)17-25(23)29(38-36-27)34-13-5-11-33-12-6-14-35-30-26-18-22-10-4-2-8-20(22)16-24(26)28(32)37-39-30/h1-4,7-10,15-18,33H,5-6,11-14H2,(H,34,38)(H,35,39).
What are the key properties of N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine?
N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine has a molecular weight of 556.50 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzo[g]phthalazin-1-yl)-N-[3-[(4-chlorobenzo[g]phthalazin-1-yl)amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 10053429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).