(Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

C15H22N8O9 — CID 44587981

About (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

(Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 44587981) has the molecular formula C15H22N8O9 and a molecular weight of 458.39 g/mol. Its IUPAC name is (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• PubChem CID: 44587981
• Molecular Formula: C15H22N8O9
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.15
• IUPAC Name: (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• SMILES: CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C15H22N8O9/c1-3-18(4-2)22(29)16-31-14-9-15(13(21(27)28)8-12(14)20(25)26)32-17-23(30)19-7-5-6-11(19)10-24/h8-9,11,24H,3-7,10H2,1-2H3/b22-16-,23-17-
• InChIKey: VLNFHXSRGYSBBZ-IDUDEYGOSA-N
• XLogP: 1.64
• TPSA: 208.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The IUPAC name of (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 44587981) is (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

What is the SMILES notation for (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The canonical SMILES for (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The InChIKey is VLNFHXSRGYSBBZ-IDUDEYGOSA-N. The full InChI is InChI=1S/C15H22N8O9/c1-3-18(4-2)22(29)16-31-14-9-15(13(21(27)28)8-12(14)20(25)26)32-17-23(30)19-7-5-6-11(19)10-24/h8-9,11,24H,3-7,10H2,1-2H3/b22-16-,23-17-.

What are the key properties of (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

(Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 458.39 g/mol, XLogP of 1.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-diethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 44587981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).