About N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (PubChem CID 23758562) has the molecular formula C30H33Cl2N4O2+
and a molecular weight of 552.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide |
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| PubChem CID | 23758562 |
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| Molecular Formula | C30H33Cl2N4O2+ |
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| Molecular Weight | 552.53 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide |
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| SMILES | C[n+]1c(/C=C/c2ccc(Oc3ccccc3)cc2)n(CCCCCC(=O)NCCN)c2cc(Cl)c(Cl)cc21 |
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| InChI | InChI=1S/C30H32Cl2N4O2/c1-35-27-20-25(31)26(32)21-28(27)36(19-7-3-6-10-29(37)34-18-17-33)30(35)16-13-22-11-14-24(15-12-22)38-23-8-4-2-5-9-23/h2,4-5,8-9,11-16,20-21H,3,6-7,10,17-19,33H2,1H3/p+1/b16-13+ |
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| InChIKey | OEPHBNYLFGDNRA-DTQAZKPQSA-O |
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| XLogP | 6.37 |
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| TPSA | 73.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.53 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (CID 23758562) is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is C[n+]1c(/C=C/c2ccc(Oc3ccccc3)cc2)n(CCCCCC(=O)NCCN)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The InChIKey is OEPHBNYLFGDNRA-DTQAZKPQSA-O. The full InChI is InChI=1S/C30H32Cl2N4O2/c1-35-27-20-25(31)26(32)21-28(27)36(19-7-3-6-10-29(37)34-18-17-33)30(35)16-13-22-11-14-24(15-12-22)38-23-8-4-2-5-9-23/h2,4-5,8-9,11-16,20-21H,3,6-7,10,17-19,33H2,1H3/p+1/b16-13+.
What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 552.53 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-phenoxyphenyl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 23758562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).