About [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium
[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium (PubChem CID 143781392) has the molecular formula C21H31N5OS2+2
and a molecular weight of 433.65 g/mol. Its IUPAC name is [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium.
Molecular Properties
| Compound Name | [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium |
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| PubChem CID | 143781392 |
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| Molecular Formula | C21H31N5OS2+2 |
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| Molecular Weight | 433.65 g/mol |
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| Exact Mass | 433.20 |
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| IUPAC Name | [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium |
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| SMILES | C=CN(/C=C\[NH2+]CCCNc1ccc(C=O)cc1)CCSSc1n(C)cc[n+]1C |
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| InChI | InChI=1S/C21H29N5OS2/c1-4-26(16-17-28-29-21-24(2)14-15-25(21)3)13-12-22-10-5-11-23-20-8-6-19(18-27)7-9-20/h4,6-9,12-15,18,22H,1,5,10-11,16-17H2,2-3H3/p+2/b13-12- |
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| InChIKey | DCOJLPKWTDUDLB-SEYXRHQNSA-P |
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| XLogP | 2.38 |
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| TPSA | 57.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 433.65 |
| LogP ≤ 5 | 2.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium?
The IUPAC name of [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium (CID 143781392) is [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium.
What is the SMILES notation for [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium?
The canonical SMILES for [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium is C=CN(/C=C\[NH2+]CCCNc1ccc(C=O)cc1)CCSSc1n(C)cc[n+]1C.
What is the InChIKey of [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium?
The InChIKey is DCOJLPKWTDUDLB-SEYXRHQNSA-P. The full InChI is InChI=1S/C21H29N5OS2/c1-4-26(16-17-28-29-21-24(2)14-15-25(21)3)13-12-22-10-5-11-23-20-8-6-19(18-27)7-9-20/h4,6-9,12-15,18,22H,1,5,10-11,16-17H2,2-3H3/p+2/b13-12-.
What are the key properties of [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium?
[(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium has a molecular weight of 433.65 g/mol, XLogP of 2.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]ethyl-ethenylamino]ethenyl]-[3-(4-formylanilino)propyl]azanium is sourced from PubChem (CID 143781392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).