About (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate
(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate (PubChem CID 91083645) has the molecular formula C35H36BrN2O4S2+
and a molecular weight of 692.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate.
Molecular Properties
| Compound Name | (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate |
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| PubChem CID | 91083645 |
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| Molecular Formula | C35H36BrN2O4S2+ |
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| Molecular Weight | 692.72 g/mol |
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| Exact Mass | 691.13 |
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| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate |
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| SMILES | O=C(CCCCCSC(SCCC[CH+]Br)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21)ON1C(=O)CCC1=O |
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| InChI | InChI=1S/C35H36BrN2O4S2/c36-22-10-12-24-44-35(43-23-11-2-5-19-33(41)42-38-31(39)20-21-32(38)40)34-27-15-6-8-17-29(27)37(25-26-13-3-1-4-14-26)30-18-9-7-16-28(30)34/h1,3-4,6-9,13-18,22H,2,5,10-12,19-21,23-25H2/q+1 |
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| InChIKey | WGLJRGSWZIZEHG-UHFFFAOYSA-N |
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| XLogP | 9.03 |
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| TPSA | 66.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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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 | 692.72 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate (CID 91083645) is (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate is O=C(CCCCCSC(SCCC[CH+]Br)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate?
The InChIKey is WGLJRGSWZIZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN2O4S2/c36-22-10-12-24-44-35(43-23-11-2-5-19-33(41)42-38-31(39)20-21-32(38)40)34-27-15-6-8-17-29(27)37(25-26-13-3-1-4-14-26)30-18-9-7-16-28(30)34/h1,3-4,6-9,13-18,22H,2,5,10-12,19-21,23-25H2/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate has a molecular weight of 692.72 g/mol, XLogP of 9.03, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[(10-benzylacridin-9-ylidene)-(4-bromobutylsulfanyl)methyl]sulfanylhexanoate is sourced from PubChem (CID 91083645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).