About N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (PubChem CID 23816576) has the molecular formula C29H33Cl2N4O+
and a molecular weight of 524.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide |
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| PubChem CID | 23816576 |
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| Molecular Formula | C29H33Cl2N4O+ |
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| Molecular Weight | 524.52 g/mol |
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| Exact Mass | 523.20 |
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| IUPAC Name | N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide |
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| SMILES | Cc1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc12 |
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| InChI | InChI=1S/C29H32Cl2N4O/c1-20-11-12-21(23-9-6-5-8-22(20)23)13-14-29-34(2)26-18-24(30)25(31)19-27(26)35(29)17-7-3-4-10-28(36)33-16-15-32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17,32H2,1-2H3/p+1/b14-13+ |
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| InChIKey | CAWRLWQKDCOOPT-BUHFOSPRSA-O |
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| XLogP | 6.04 |
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| TPSA | 63.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.52 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide (CID 23816576) is N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)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-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is Cc1ccc(/C=C/c2n(CCCCCC(=O)NCCN)c3cc(Cl)c(Cl)cc3[n+]2C)c2ccccc12.
What is the InChIKey of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
The InChIKey is CAWRLWQKDCOOPT-BUHFOSPRSA-O. The full InChI is InChI=1S/C29H32Cl2N4O/c1-20-11-12-21(23-9-6-5-8-22(20)23)13-14-29-34(2)26-18-24(30)25(31)19-27(26)35(29)17-7-3-4-10-28(36)33-16-15-32/h5-6,8-9,11-14,18-19H,3-4,7,10,15-17,32H2,1-2H3/p+1/b14-13+.
What are the key properties of N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide has a molecular weight of 524.52 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide is sourced from PubChem (CID 23816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).