About 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride
4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride (PubChem CID 22341939) has the molecular formula C28H42Cl2N6
and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride.
Molecular Properties
| Compound Name | 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride |
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| PubChem CID | 22341939 |
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| Molecular Formula | C28H42Cl2N6 |
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| Molecular Weight | 533.59 g/mol |
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| Exact Mass | 532.28 |
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| IUPAC Name | 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride |
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| SMILES | Nc1ccc(N2CCCC2C[N+]23CC[N+](CC4CCCN4c4ccc(N)cc4)(CC2)CC3)cc1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C28H42N6.2ClH/c29-23-5-9-25(10-6-23)31-13-1-3-27(31)21-33-15-18-34(19-16-33,20-17-33)22-28-4-2-14-32(28)26-11-7-24(30)8-12-26;;/h5-12,27-28H,1-4,13-22,29-30H2;2*1H/q+2;;/p-2 |
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| InChIKey | CHOZUFYOGRXDIQ-UHFFFAOYSA-L |
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| XLogP | -2.84 |
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| TPSA | 58.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 533.59 |
| LogP ≤ 5 | -2.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?
The IUPAC name of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride (CID 22341939) is 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride.
What is the SMILES notation for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?
The canonical SMILES for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride is Nc1ccc(N2CCCC2C[N+]23CC[N+](CC4CCCN4c4ccc(N)cc4)(CC2)CC3)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?
The InChIKey is CHOZUFYOGRXDIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42N6.2ClH/c29-23-5-9-25(10-6-23)31-13-1-3-27(31)21-33-15-18-34(19-16-33,20-17-33)22-28-4-2-14-32(28)26-11-7-24(30)8-12-26;;/h5-12,27-28H,1-4,13-22,29-30H2;2*1H/q+2;;/p-2.
What are the key properties of 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride?
4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride has a molecular weight of 533.59 g/mol, XLogP of -2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[1-(4-aminophenyl)pyrrolidin-2-yl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]pyrrolidin-1-yl]aniline dichloride is sourced from PubChem (CID 22341939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).