About N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (PubChem CID 51350102) has the molecular formula C35H35IN4S
and a molecular weight of 670.66 g/mol. Its IUPAC name is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide.
Molecular Properties
| Compound Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| PubChem CID | 51350102 |
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| Molecular Formula | C35H35IN4S |
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| Molecular Weight | 670.66 g/mol |
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| Exact Mass | 670.16 |
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| IUPAC Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide |
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| SMILES | CCCCCC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.[I-] |
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| InChI | InChI=1S/C35H35N4S.HI/c1-3-4-5-14-24-38-32-26-27(35-36-30-19-12-13-20-33(30)40-35)21-22-31(32)39(29-17-10-7-11-18-29)34(38)23-25-37(2)28-15-8-6-9-16-28;/h6-13,15-23,25-26H,3-5,14,24H2,1-2H3;1H/q+1;/p-1 |
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| InChIKey | XYESTQBDZBJDLB-UHFFFAOYSA-M |
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| XLogP | 5.89 |
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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 | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.66 |
| LogP ≤ 5 | 5.89 |
| 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-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide (CID 51350102) is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-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-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The canonical SMILES for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is CCCCCC[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-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
The InChIKey is XYESTQBDZBJDLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N4S.HI/c1-3-4-5-14-24-38-32-26-27(35-36-30-19-12-13-20-33(30)40-35)21-22-31(32)39(29-17-10-7-11-18-29)34(38)23-25-37(2)28-15-8-6-9-16-28;/h6-13,15-23,25-26H,3-5,14,24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide?
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide has a molecular weight of 670.66 g/mol, XLogP of 5.89, 10 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-hexyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide is sourced from PubChem (CID 51350102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).