About N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide (PubChem CID 10258491) has the molecular formula C32H32Br2N4
and a molecular weight of 632.44 g/mol. Its IUPAC name is N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide.
Molecular Properties
| Compound Name | N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide |
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| PubChem CID | 10258491 |
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| Molecular Formula | C32H32Br2N4 |
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| Molecular Weight | 632.44 g/mol |
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| Exact Mass | 630.10 |
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| IUPAC Name | N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide |
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| SMILES | CN(c1ccccc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccccc4)cc3)c2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C32H32N4.2BrH/c1-33(29-12-5-3-6-13-29)31-16-20-35(21-17-31)25-27-10-9-11-28(24-27)26-36-22-18-32(19-23-36)34(2)30-14-7-4-8-15-30;;/h3-24H,25-26H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | DIGAGQJBCQSMBQ-UHFFFAOYSA-L |
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| XLogP | -0.10 |
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| TPSA | 14.24 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 632.44 |
| LogP ≤ 5 | -0.10 |
| 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 N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?
The IUPAC name of N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide (CID 10258491) is N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide.
What is the SMILES notation for N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?
The canonical SMILES for N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4ccccc4)cc3)c2)cc1.[Br-].[Br-].
What is the InChIKey of N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?
The InChIKey is DIGAGQJBCQSMBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H32N4.2BrH/c1-33(29-12-5-3-6-13-29)31-16-20-35(21-17-31)25-27-10-9-11-28(24-27)26-36-22-18-32(19-23-36)34(2)30-14-7-4-8-15-30;;/h3-24H,25-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?
N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide has a molecular weight of 632.44 g/mol, XLogP of -0.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 10258491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).