About N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (PubChem CID 51350100) has the molecular formula C37H31IN4S
and a molecular weight of 690.65 g/mol. Its IUPAC name is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide.
Molecular Properties
| Compound Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| PubChem CID | 51350100 |
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| Molecular Formula | C37H31IN4S |
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| Molecular Weight | 690.65 g/mol |
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| Exact Mass | 690.13 |
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| IUPAC Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| SMILES | CN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1.[I-] |
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| InChI | InChI=1S/C37H31N4S.HI/c1-39(30-15-7-3-8-16-30)25-24-36-40(26-23-28-13-5-2-6-14-28)34-27-29(37-38-32-19-11-12-20-35(32)42-37)21-22-33(34)41(36)31-17-9-4-10-18-31;/h2-22,24-25,27H,23,26H2,1H3;1H/q+1;/p-1 |
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| InChIKey | GCSRFDJELARPIO-UHFFFAOYSA-M |
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| XLogP | 5.55 |
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| TPSA | 24.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 690.65 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes3A(19)', '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 N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (CID 51350100) is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide.
What is the SMILES notation for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The canonical SMILES for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is CN(/C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCc1ccccc1)c1ccccc1.[I-].
What is the InChIKey of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The InChIKey is GCSRFDJELARPIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H31N4S.HI/c1-39(30-15-7-3-8-16-30)25-24-36-40(26-23-28-13-5-2-6-14-28)34-27-29(37-38-32-19-11-12-20-35(32)42-37)21-22-33(34)41(36)31-17-9-4-10-18-31;/h2-22,24-25,27H,23,26H2,1H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide has a molecular weight of 690.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is sourced from PubChem (CID 51350100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).