About 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide
1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide (PubChem CID 6446958) has the molecular formula C30H28Br2N4
and a molecular weight of 604.39 g/mol. Its IUPAC name is 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide |
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| PubChem CID | 6446958 |
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| Molecular Formula | C30H28Br2N4 |
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| Molecular Weight | 604.39 g/mol |
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| Exact Mass | 602.07 |
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| IUPAC Name | 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide |
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| SMILES | C[n+]1ccc(Nc2ccc(/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C30H26N4.2BrH/c1-33-20-17-27(18-21-33)31-25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)32-29-19-22-34(2)30-6-4-3-5-28(29)30;;/h3-22H,1-2H3;2*1H/b8-7+;; |
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| InChIKey | FUXBAYZFJWWTDO-MIIBGCIDSA-N |
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| XLogP | 0.15 |
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| TPSA | 31.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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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 | 604.39 |
| LogP ≤ 5 | 0.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide (CID 6446958) is 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide is C[n+]1ccc(Nc2ccc(/C=C/c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide?
The InChIKey is FUXBAYZFJWWTDO-MIIBGCIDSA-N. The full InChI is InChI=1S/C30H26N4.2BrH/c1-33-20-17-27(18-21-33)31-25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)32-29-19-22-34(2)30-6-4-3-5-28(29)30;;/h3-22H,1-2H3;2*1H/b8-7+;;.
What are the key properties of 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide?
1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide has a molecular weight of 604.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[(E)-2-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]phenyl]quinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 6446958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).