About 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (PubChem CID 78198750) has the molecular formula C31H42Br2N4
and a molecular weight of 630.51 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.
Molecular Properties
| Compound Name | 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide |
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| PubChem CID | 78198750 |
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| Molecular Formula | C31H42Br2N4 |
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| Molecular Weight | 630.51 g/mol |
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| Exact Mass | 628.18 |
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| IUPAC Name | 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide |
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| SMILES | CC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.[Br-].[Br-] |
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| InChI | InChI=1S/C31H42N4.2BrH/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8;;/h9-18,20-25H,19H2,1-8H3;2*1H/q+2;;/p-2 |
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| InChIKey | ZZGWEIDPDBDPOH-UHFFFAOYSA-L |
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| XLogP | 0.85 |
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| TPSA | 17.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 630.51 |
| LogP ≤ 5 | 0.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (CID 78198750) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The InChIKey is ZZGWEIDPDBDPOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H42N4.2BrH/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8;;/h9-18,20-25H,19H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide has a molecular weight of 630.51 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is sourced from PubChem (CID 78198750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).