About [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium
[7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium (PubChem CID 91373087) has the molecular formula C26H36ClFN3+
and a molecular weight of 445.05 g/mol. Its IUPAC name is [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium.
Molecular Properties
| Compound Name | [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium |
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| PubChem CID | 91373087 |
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| Molecular Formula | C26H36ClFN3+ |
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| Molecular Weight | 445.05 g/mol |
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| Exact Mass | 444.26 |
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| IUPAC Name | [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium |
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| SMILES | C=CC(=C(C)N(C)C)c1c(C)c/c(=[N+](/CCC)CCC(C)C)nc2cc(F)c(Cl)cc12 |
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| InChI | InChI=1S/C26H36ClFN3/c1-9-12-31(13-11-17(3)4)25-14-18(5)26(20(10-2)19(6)30(7)8)21-15-22(27)23(28)16-24(21)29-25/h10,14-17H,2,9,11-13H2,1,3-8H3/q+1 |
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| InChIKey | ADWKIKBJVVMDEK-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 19.14 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 445.05 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium?
The IUPAC name of [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium (CID 91373087) is [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium.
What is the SMILES notation for [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium?
The canonical SMILES for [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium is C=CC(=C(C)N(C)C)c1c(C)c/c(=[N+](/CCC)CCC(C)C)nc2cc(F)c(Cl)cc12.
What is the InChIKey of [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium?
The InChIKey is ADWKIKBJVVMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN3/c1-9-12-31(13-11-17(3)4)25-14-18(5)26(20(10-2)19(6)30(7)8)21-15-22(27)23(28)16-24(21)29-25/h10,14-17H,2,9,11-13H2,1,3-8H3/q+1.
What are the key properties of [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium?
[7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium has a molecular weight of 445.05 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium is sourced from PubChem (CID 91373087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).