About N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (PubChem CID 51350104) has the molecular formula C41H47IN4S
and a molecular weight of 754.83 g/mol. Its IUPAC name is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide.
Molecular Properties
| Compound Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| PubChem CID | 51350104 |
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| Molecular Formula | C41H47IN4S |
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| Molecular Weight | 754.83 g/mol |
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| Exact Mass | 754.26 |
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| IUPAC Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| SMILES | CCCCCCCCCCCC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-] |
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| InChI | InChI=1S/C41H47N4S.HI/c1-3-4-5-6-7-8-9-10-11-20-30-44-38-32-33(41-42-36-25-18-19-26-39(36)46-41)27-28-37(38)45(35-23-16-13-17-24-35)40(44)29-31-43(2)34-21-14-12-15-22-34;/h12-19,21-29,31-32H,3-11,20,30H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | HJVJFDBHVCDKGS-UHFFFAOYSA-M |
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| XLogP | 8.23 |
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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 | 16 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 754.83 |
| LogP ≤ 5 | 8.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (CID 51350104) is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide.
What is the SMILES notation for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The canonical SMILES for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is CCCCCCCCCCCC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-].
What is the InChIKey of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The InChIKey is HJVJFDBHVCDKGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H47N4S.HI/c1-3-4-5-6-7-8-9-10-11-20-30-44-38-32-33(41-42-36-25-18-19-26-39(36)46-41)27-28-37(38)45(35-23-16-13-17-24-35)40(44)29-31-43(2)34-21-14-12-15-22-34;/h12-19,21-29,31-32H,3-11,20,30H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide has a molecular weight of 754.83 g/mol, XLogP of 8.23, 16 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)-3-dodecyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is sourced from PubChem (CID 51350104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).