About 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline
1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline (PubChem CID 76574862) has the molecular formula C30H28ClN2+
and a molecular weight of 452.02 g/mol. Its IUPAC name is 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline.
Molecular Properties
| Compound Name | 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline |
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| PubChem CID | 76574862 |
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| Molecular Formula | C30H28ClN2+ |
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| Molecular Weight | 452.02 g/mol |
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| Exact Mass | 451.19 |
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| IUPAC Name | 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline |
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| SMILES | CN1C=Cc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl |
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| InChI | InChI=1S/C30H28ClN2/c1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2/h3-6,8-9,12-21H,7,10-11H2,1-2H3/q+1 |
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| InChIKey | YCDIQGBQZUXYKO-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.02 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?
The IUPAC name of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline (CID 76574862) is 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline.
What is the SMILES notation for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?
The canonical SMILES for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline is CN1C=Cc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl.
What is the InChIKey of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?
The InChIKey is YCDIQGBQZUXYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN2/c1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2/h3-6,8-9,12-21H,7,10-11H2,1-2H3/q+1.
What are the key properties of 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline?
1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline has a molecular weight of 452.02 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-3-[2-(2-methylisoquinolin-2-ium-1-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-methylisoquinoline is sourced from PubChem (CID 76574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).