About (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
(Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25147751) has the molecular formula C22H33N11O11
and a molecular weight of 627.57 g/mol. Its IUPAC name is (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
Molecular Properties
| Compound Name | (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium |
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| PubChem CID | 25147751 |
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| Molecular Formula | C22H33N11O11 |
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| Molecular Weight | 627.57 g/mol |
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| Exact Mass | 627.24 |
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| IUPAC Name | (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium |
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| SMILES | CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C22H33N11O11/c1-4-25(5-2)21(34)26-7-11-28(12-8-26)32(40)23-43-19-16-20(18(31(38)39)15-17(19)30(36)37)44-24-33(41)29-13-9-27(10-14-29)22(35)42-6-3/h15-16H,4-14H2,1-3H3/b32-23-,33-24- |
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| InChIKey | HOZJCCUHZRMWNX-YMAOQOHNSA-N |
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| XLogP | 1.70 |
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| TPSA | 241.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.57 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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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Analyze (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25147751) is (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is HOZJCCUHZRMWNX-YMAOQOHNSA-N. The full InChI is InChI=1S/C22H33N11O11/c1-4-25(5-2)21(34)26-7-11-28(12-8-26)32(40)23-43-19-16-20(18(31(38)39)15-17(19)30(36)37)44-24-33(41)29-13-9-27(10-14-29)22(35)42-6-3/h15-16H,4-14H2,1-3H3/b32-23-,33-24-.
What are the key properties of (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 627.57 g/mol, XLogP of 1.70, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25147751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).