About 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium
1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium (PubChem CID 123669696) has the molecular formula C36H29N3OS+2
and a molecular weight of 551.72 g/mol. Its IUPAC name is 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium.
Molecular Properties
| Compound Name | 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium |
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| PubChem CID | 123669696 |
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| Molecular Formula | C36H29N3OS+2 |
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| Molecular Weight | 551.72 g/mol |
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| Exact Mass | 551.20 |
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| IUPAC Name | 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium |
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| SMILES | Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2ccc3c4ccccc4n4cc[n+](C)c4c3c2C)[n+]1C |
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| InChI | InChI=1S/C36H29N3OS/c1-22-16-17-27-25-11-6-8-14-31(25)41-35(27)33(22)29-13-9-15-32(38(29)4)40-30-19-18-26-24-10-5-7-12-28(24)39-21-20-37(3)36(39)34(26)23(30)2/h5-21H,1-4H3/q+2 |
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| InChIKey | WJZXNSBBZZZEGI-UHFFFAOYSA-N |
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| XLogP | 8.34 |
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| TPSA | 21.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.72 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium?
The IUPAC name of 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium (CID 123669696) is 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium.
What is the SMILES notation for 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium?
The canonical SMILES for 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2ccc3c4ccccc4n4cc[n+](C)c4c3c2C)[n+]1C.
What is the InChIKey of 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium?
The InChIKey is WJZXNSBBZZZEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3OS/c1-22-16-17-27-25-11-6-8-14-31(25)41-35(27)33(22)29-13-9-15-32(38(29)4)40-30-19-18-26-24-10-5-7-12-28(24)39-21-20-37(3)36(39)34(26)23(30)2/h5-21H,1-4H3/q+2.
What are the key properties of 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium?
1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium has a molecular weight of 551.72 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium is sourced from PubChem (CID 123669696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).