About [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium
[8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium (PubChem CID 147950066) has the molecular formula C20H35N2O7+
and a molecular weight of 415.51 g/mol. Its IUPAC name is [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium.
Molecular Properties
| Compound Name | [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium |
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| PubChem CID | 147950066 |
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| Molecular Formula | C20H35N2O7+ |
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| Molecular Weight | 415.51 g/mol |
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| Exact Mass | 415.24 |
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| IUPAC Name | [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium |
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| SMILES | C=C(C)C(=O)OCCC(CCC(C)(CC(C)C(=O)OC)[N+](=O)[O-])C[N+](=O)C(C)C |
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| InChI | InChI=1S/C20H35N2O7/c1-14(2)18(23)29-11-9-17(13-21(25)15(3)4)8-10-20(6,22(26)27)12-16(5)19(24)28-7/h15-17H,1,8-13H2,2-7H3/q+1 |
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| InChIKey | HWFGATYNJSRPBL-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 115.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 29 |
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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 | 415.51 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium?
The IUPAC name of [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium (CID 147950066) is [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium.
What is the SMILES notation for [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium?
The canonical SMILES for [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium is C=C(C)C(=O)OCCC(CCC(C)(CC(C)C(=O)OC)[N+](=O)[O-])C[N+](=O)C(C)C.
What is the InChIKey of [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium?
The InChIKey is HWFGATYNJSRPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O7/c1-14(2)18(23)29-11-9-17(13-21(25)15(3)4)8-10-20(6,22(26)27)12-16(5)19(24)28-7/h15-17H,1,8-13H2,2-7H3/q+1.
What are the key properties of [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium?
[8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium has a molecular weight of 415.51 g/mol, XLogP of 3.31, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methoxy-5,7-dimethyl-2-[2-(2-methylprop-2-enoyloxy)ethyl]-5-nitro-8-oxooctyl]-oxo-propan-2-ylazanium is sourced from PubChem (CID 147950066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).