About N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine
N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine (PubChem CID 42646588) has the molecular formula C33H40Cl4N4O2
and a molecular weight of 666.52 g/mol. Its IUPAC name is N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine.
Molecular Properties
| Compound Name | N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine |
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| PubChem CID | 42646588 |
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| Molecular Formula | C33H40Cl4N4O2 |
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| Molecular Weight | 666.52 g/mol |
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| Exact Mass | 664.19 |
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| IUPAC Name | N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine |
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| SMILES | ClCCN(CCCl)CCCCOc1ccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)cc1 |
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| InChI | InChI=1S/C33H40Cl4N4O2/c34-14-19-40(20-15-35)18-3-4-24-42-27-12-10-26(11-13-27)38-32-28-6-1-2-8-30(28)39-33-29(32)7-5-9-31(33)43-25-23-41(21-16-36)22-17-37/h1-2,5-13H,3-4,14-25H2,(H,38,39) |
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| InChIKey | ZZMNIWBLDNPBBV-UHFFFAOYSA-N |
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| XLogP | 8.23 |
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| TPSA | 49.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 666.52 |
| LogP ≤ 5 | 8.23 |
| H-Bond Donors ≤ 5 | 1 |
| 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': 'alkyl_halide', '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-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine?
The IUPAC name of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine (CID 42646588) is N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine.
What is the SMILES notation for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine?
The canonical SMILES for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine is ClCCN(CCCl)CCCCOc1ccc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)cc1.
What is the InChIKey of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine?
The InChIKey is ZZMNIWBLDNPBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl4N4O2/c34-14-19-40(20-15-35)18-3-4-24-42-27-12-10-26(11-13-27)38-32-28-6-1-2-8-30(28)39-33-29(32)7-5-9-31(33)43-25-23-41(21-16-36)22-17-37/h1-2,5-13H,3-4,14-25H2,(H,38,39).
What are the key properties of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine?
N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine has a molecular weight of 666.52 g/mol, XLogP of 8.23, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]-4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-amine is sourced from PubChem (CID 42646588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).