About 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide
2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide (PubChem CID 118736741) has the molecular formula C34H40IN5
and a molecular weight of 645.63 g/mol. Its IUPAC name is 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide.
Molecular Properties
| Compound Name | 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide |
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| PubChem CID | 118736741 |
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| Molecular Formula | C34H40IN5 |
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| Molecular Weight | 645.63 g/mol |
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| Exact Mass | 645.23 |
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| IUPAC Name | 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide |
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| SMILES | CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCN(C)C)CC4)c4ccccc4[n+]3C)ccc21.[I-] |
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| InChI | InChI=1S/C34H40N5.HI/c1-5-39-32-13-9-6-10-28(32)30-24-26(15-17-33(30)39)14-16-27-25-34(29-11-7-8-12-31(29)36(27)4)38-22-20-37(21-23-38)19-18-35(2)3;/h6-17,24-25H,5,18-23H2,1-4H3;1H/q+1;/p-1 |
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| InChIKey | RJUZHJSLOKZJPG-UHFFFAOYSA-M |
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| XLogP | 2.65 |
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| TPSA | 18.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 645.63 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide?
The IUPAC name of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide (CID 118736741) is 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide.
What is the SMILES notation for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide?
The canonical SMILES for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide is CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCN(C)C)CC4)c4ccccc4[n+]3C)ccc21.[I-].
What is the InChIKey of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide?
The InChIKey is RJUZHJSLOKZJPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40N5.HI/c1-5-39-32-13-9-6-10-28(32)30-24-26(15-17-33(30)39)14-16-27-25-34(29-11-7-8-12-31(29)36(27)4)38-22-20-37(21-23-38)19-18-35(2)3;/h6-17,24-25H,5,18-23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide?
2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide has a molecular weight of 645.63 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylquinolin-1-ium-4-yl]piperazin-1-yl]-N,N-dimethylethanamine iodide is sourced from PubChem (CID 118736741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).