About dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246054) has the molecular formula C36H25Cl2NO4
and a molecular weight of 606.51 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate.
Molecular Properties
| Compound Name | dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate |
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| PubChem CID | 139246054 |
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| Molecular Formula | C36H25Cl2NO4 |
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| Molecular Weight | 606.51 g/mol |
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| Exact Mass | 605.12 |
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| IUPAC Name | dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate |
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| SMILES | COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21 |
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| InChI | InChI=1S/C36H25Cl2NO4/c1-42-35(40)33(32-29-20-24(37)14-16-27(29)28-17-15-25(38)21-30(28)32)34(36(41)43-2)39-19-18-23(26-10-6-7-11-31(26)39)13-12-22-8-4-3-5-9-22/h3-21H,1-2H3/b13-12+,34-33- |
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| InChIKey | GLLUKEHPTWTQKI-DCWFDAIMSA-N |
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| XLogP | 8.34 |
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| TPSA | 56.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.51 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246054) is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccccc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21.
What is the InChIKey of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is GLLUKEHPTWTQKI-DCWFDAIMSA-N. The full InChI is InChI=1S/C36H25Cl2NO4/c1-42-35(40)33(32-29-20-24(37)14-16-27(29)28-17-15-25(38)21-30(28)32)34(36(41)43-2)39-19-18-23(26-10-6-7-11-31(26)39)13-12-22-8-4-3-5-9-22/h3-21H,1-2H3/b13-12+,34-33-.
What are the key properties of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 606.51 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-phenylethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).