About trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide
trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide (PubChem CID 53425809) has the molecular formula C22H29I2N3S
and a molecular weight of 621.37 g/mol. Its IUPAC name is trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide.
Molecular Properties
| Compound Name | trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide |
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| PubChem CID | 53425809 |
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| Molecular Formula | C22H29I2N3S |
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| Molecular Weight | 621.37 g/mol |
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| Exact Mass | 621.02 |
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| IUPAC Name | trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide |
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| SMILES | C[n+]1c(CC=C=C2C=CN(CCC[N+](C)(C)C)C=C2)sc2ccccc21.[I-].[I-] |
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| InChI | InChI=1S/C22H29N3S.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,10-11,13-14,16-17H,8,12,15,18H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | COVLRMVERLVPTJ-UHFFFAOYSA-L |
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| XLogP | -2.20 |
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| TPSA | 7.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 621.37 |
| LogP ≤ 5 | -2.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide (CID 53425809) is trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide is C[n+]1c(CC=C=C2C=CN(CCC[N+](C)(C)C)C=C2)sc2ccccc21.[I-].[I-].
What is the InChIKey of trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide?
The InChIKey is COVLRMVERLVPTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H29N3S.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,10-11,13-14,16-17H,8,12,15,18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide?
trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide has a molecular weight of 621.37 g/mol, XLogP of -2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enylidene]-1-pyridinyl]propyl]azanium diiodide is sourced from PubChem (CID 53425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).