About 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine (PubChem CID 71653557) has the molecular formula C38H42N6
and a molecular weight of 582.80 g/mol. Its IUPAC name is 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine.
Molecular Properties
| Compound Name | 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine |
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| PubChem CID | 71653557 |
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| Molecular Formula | C38H42N6 |
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| Molecular Weight | 582.80 g/mol |
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| Exact Mass | 582.35 |
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| IUPAC Name | 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine |
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| SMILES | Cc1cccc2c(NCCCN3CCN(CCCNc4c5ccccc5nc5c(C)cccc45)CC3)c3ccccc3nc12 |
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| InChI | InChI=1S/C38H42N6/c1-27-11-7-15-31-35(27)41-33-17-5-3-13-29(33)37(31)39-19-9-21-43-23-25-44(26-24-43)22-10-20-40-38-30-14-4-6-18-34(30)42-36-28(2)12-8-16-32(36)38/h3-8,11-18H,9-10,19-26H2,1-2H3,(H,39,41)(H,40,42) |
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| InChIKey | DKSGKWOLASAOAL-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 56.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.80 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine?
The IUPAC name of 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine (CID 71653557) is 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine.
What is the SMILES notation for 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine?
The canonical SMILES for 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine is Cc1cccc2c(NCCCN3CCN(CCCNc4c5ccccc5nc5c(C)cccc45)CC3)c3ccccc3nc12.
What is the InChIKey of 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine?
The InChIKey is DKSGKWOLASAOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6/c1-27-11-7-15-31-35(27)41-33-17-5-3-13-29(33)37(31)39-19-9-21-43-23-25-44(26-24-43)22-10-20-40-38-30-14-4-6-18-34(30)42-36-28(2)12-8-16-32(36)38/h3-8,11-18H,9-10,19-26H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine?
4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine has a molecular weight of 582.80 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[4-[3-[(4-methylacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]acridin-9-amine is sourced from PubChem (CID 71653557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).