About [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium
[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium (PubChem CID 19853007) has the molecular formula C20H30N3O7+
and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium.
Molecular Properties
| Compound Name | [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium |
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| PubChem CID | 19853007 |
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| Molecular Formula | C20H30N3O7+ |
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| Molecular Weight | 424.47 g/mol |
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| Exact Mass | 424.21 |
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| IUPAC Name | [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium |
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| SMILES | CC(CC(=O)NCC[N+](C)(C)CC(O)COc1cccc2c1C(=O)CC2)O[N+](=O)[O-] |
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| InChI | InChI=1S/C20H29N3O7/c1-14(30-22(27)28)11-19(26)21-9-10-23(2,3)12-16(24)13-29-18-6-4-5-15-7-8-17(25)20(15)18/h4-6,14,16,24H,7-13H2,1-3H3/p+1 |
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| InChIKey | RPBDFHAMVOFLDM-UHFFFAOYSA-O |
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| XLogP | 0.73 |
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| TPSA | 128.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 424.47 |
| LogP ≤ 5 | 0.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium?
The IUPAC name of [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium (CID 19853007) is [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium.
What is the SMILES notation for [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium?
The canonical SMILES for [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium is CC(CC(=O)NCC[N+](C)(C)CC(O)COc1cccc2c1C(=O)CC2)O[N+](=O)[O-].
What is the InChIKey of [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium?
The InChIKey is RPBDFHAMVOFLDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O7/c1-14(30-22(27)28)11-19(26)21-9-10-23(2,3)12-16(24)13-29-18-6-4-5-15-7-8-17(25)20(15)18/h4-6,14,16,24H,7-13H2,1-3H3/p+1.
What are the key properties of [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium?
[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium has a molecular weight of 424.47 g/mol, XLogP of 0.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]-dimethyl-[2-(3-nitrooxybutanoylamino)ethyl]azanium is sourced from PubChem (CID 19853007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).