About methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline
methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline (PubChem CID 87939968) has the molecular formula C21H32N6O6S2
and a molecular weight of 528.66 g/mol. Its IUPAC name is methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline.
Molecular Properties
| Compound Name | methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline |
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| PubChem CID | 87939968 |
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| Molecular Formula | C21H32N6O6S2 |
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| Molecular Weight | 528.66 g/mol |
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| Exact Mass | 528.18 |
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| IUPAC Name | methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline |
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| SMILES | CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[n+]1ccn(CC2CC(n3cc[n+](C)c3)CN2c2ccc(N)cc2)c1 |
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| InChI | InChI=1S/C19H26N6.2CH4O3S/c1-21-7-9-23(14-21)12-19-11-18(24-10-8-22(2)15-24)13-25(19)17-5-3-16(20)4-6-17;2*1-5(2,3)4/h3-10,14-15,18-19H,11-13,20H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2 |
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| InChIKey | GYHDCZXTIWDKNW-UHFFFAOYSA-L |
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| XLogP | -0.64 |
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| TPSA | 161.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.66 |
| LogP ≤ 5 | -0.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline?
The IUPAC name of methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline (CID 87939968) is methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline.
What is the SMILES notation for methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline?
The canonical SMILES for methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline is CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[n+]1ccn(CC2CC(n3cc[n+](C)c3)CN2c2ccc(N)cc2)c1.
What is the InChIKey of methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline?
The InChIKey is GYHDCZXTIWDKNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H26N6.2CH4O3S/c1-21-7-9-23(14-21)12-19-11-18(24-10-8-22(2)15-24)13-25(19)17-5-3-16(20)4-6-17;2*1-5(2,3)4/h3-10,14-15,18-19H,11-13,20H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline?
methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline has a molecular weight of 528.66 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline is sourced from PubChem (CID 87939968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).