About (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate
(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 140591935) has the molecular formula C43H71N5O2S
and a molecular weight of 722.14 g/mol. Its IUPAC name is (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate.
Molecular Properties
| Compound Name | (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate |
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| PubChem CID | 140591935 |
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| Molecular Formula | C43H71N5O2S |
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| Molecular Weight | 722.14 g/mol |
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| Exact Mass | 721.53 |
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| IUPAC Name | (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate |
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| SMILES | CCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3\C=NC(=[N+](CCCCCCCC)CCCCCCCC)S3)C2=O)cn1 |
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| InChI | InChI=1S/C43H71N5O2S/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)38-35-44-36(33-45-38)39-41(49)40(42(39)50)37-34-46-43(51-37)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-35H,5-32H2,1-4H3 |
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| InChIKey | MGSPLMPORDLLHA-UHFFFAOYSA-N |
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| XLogP | 10.82 |
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| TPSA | 84.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 722.14 |
| LogP ≤ 5 | 10.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate (CID 140591935) is (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate is CCCCCCCCN(CCCCCCCC)c1cnc(C2=C([O-])/C(=C3\C=NC(=[N+](CCCCCCCC)CCCCCCCC)S3)C2=O)cn1.
What is the InChIKey of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate?
The InChIKey is MGSPLMPORDLLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N5O2S/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)38-35-44-36(33-45-38)39-41(49)40(42(39)50)37-34-46-43(51-37)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-35H,5-32H2,1-4H3.
What are the key properties of (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate?
(4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 722.14 g/mol, XLogP of 10.82, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[5-(dioctylamino)pyrazin-2-yl]-4-(2-dioctylazaniumylidene-1,3-thiazol-5-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140591935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).