About 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (PubChem CID 10509022) has the molecular formula C35H31Br2N5O2
and a molecular weight of 713.47 g/mol. Its IUPAC name is 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
Molecular Properties
| Compound Name | 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide |
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| PubChem CID | 10509022 |
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| Molecular Formula | C35H31Br2N5O2 |
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| Molecular Weight | 713.47 g/mol |
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| Exact Mass | 711.08 |
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| IUPAC Name | 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide |
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| SMILES | CN(CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12 |
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| InChI | InChI=1S/C35H31Br2N5O2/c1-42(16-4-14-38-34(43)28-8-2-6-24-18-22-10-12-26(36)20-30(22)40-32(24)28)17-5-15-39-35(44)29-9-3-7-25-19-23-11-13-27(37)21-31(23)41-33(25)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,38,43)(H,39,44) |
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| InChIKey | BNIKVBQJLBJKIU-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 713.47 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The IUPAC name of 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide (CID 10509022) is 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is CN(CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12.
What is the InChIKey of 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
The InChIKey is BNIKVBQJLBJKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Br2N5O2/c1-42(16-4-14-38-34(43)28-8-2-6-24-18-22-10-12-26(36)20-30(22)40-32(24)28)17-5-15-39-35(44)29-9-3-7-25-19-23-11-13-27(37)21-31(23)41-33(25)29/h2-3,6-13,18-21H,4-5,14-17H2,1H3,(H,38,43)(H,39,44).
What are the key properties of 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide?
6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide has a molecular weight of 713.47 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[3-[(6-bromoacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide is sourced from PubChem (CID 10509022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).