About N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine (PubChem CID 23748711) has the molecular formula C31H31N4S+
and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine.
Molecular Properties
| Compound Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine |
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| PubChem CID | 23748711 |
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| Molecular Formula | C31H31N4S+ |
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| Molecular Weight | 491.68 g/mol |
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| Exact Mass | 491.23 |
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| IUPAC Name | N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine |
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| SMILES | CC[n+]1c(/C=C/N(C)C2=CCCCC2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21 |
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| InChI | InChI=1S/C31H31N4S/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24/h5,8-12,14-22H,3-4,6-7,13H2,1-2H3/q+1 |
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| InChIKey | HSGUAJWJDFANQV-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.68 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes3A(19)', '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-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine?
The IUPAC name of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine (CID 23748711) is N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine.
What is the SMILES notation for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine?
The canonical SMILES for N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine is CC[n+]1c(/C=C/N(C)C2=CCCCC2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine?
The InChIKey is HSGUAJWJDFANQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N4S/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24/h5,8-12,14-22H,3-4,6-7,13H2,1-2H3/q+1.
What are the key properties of N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine?
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine has a molecular weight of 491.68 g/mol, XLogP of 7.57, 6 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-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylcyclohexen-1-amine is sourced from PubChem (CID 23748711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).