About 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine
2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine (PubChem CID 173083301) has the molecular formula C26H36N8+2
and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine.
Molecular Properties
| Compound Name | 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine |
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| PubChem CID | 173083301 |
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| Molecular Formula | C26H36N8+2 |
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| Molecular Weight | 460.63 g/mol |
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| Exact Mass | 460.31 |
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| IUPAC Name | 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine |
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| SMILES | CC(Nc1ccccc1N)[n+]1cc[nH]c1CCCCc1[nH]cc[n+]1C(C)Nc1ccccc1N |
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| InChI | InChI=1S/C26H34N8/c1-19(31-23-11-5-3-9-21(23)27)33-17-15-29-25(33)13-7-8-14-26-30-16-18-34(26)20(2)32-24-12-6-4-10-22(24)28/h3-6,9-12,15-20,31-32H,7-8,13-14,27-28H2,1-2H3/p+2 |
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| InChIKey | VITNSADPQXOBLF-UHFFFAOYSA-P |
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| XLogP | 3.91 |
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| TPSA | 115.44 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.63 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine (CID 173083301) is 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine is CC(Nc1ccccc1N)[n+]1cc[nH]c1CCCCc1[nH]cc[n+]1C(C)Nc1ccccc1N.
What is the InChIKey of 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine?
The InChIKey is VITNSADPQXOBLF-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H34N8/c1-19(31-23-11-5-3-9-21(23)27)33-17-15-29-25(33)13-7-8-14-26-30-16-18-34(26)20(2)32-24-12-6-4-10-22(24)28/h3-6,9-12,15-20,31-32H,7-8,13-14,27-28H2,1-2H3/p+2.
What are the key properties of 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine?
2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine has a molecular weight of 460.63 g/mol, XLogP of 3.91, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[2-[4-[3-[1-(2-aminoanilino)ethyl]-1H-imidazol-3-ium-2-yl]butyl]-1H-imidazol-3-ium-3-yl]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 173083301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).