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

C13H18N8O9 — CID 44588026

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

(Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 44588026) has the molecular formula C13H18N8O9 and a molecular weight of 430.33 g/mol. Its IUPAC name is (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• PubChem CID: 44588026
• Molecular Formula: C13H18N8O9
• Molecular Weight: 430.33 g/mol
• Exact Mass: 430.12
• IUPAC Name: (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• SMILES: CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C13H18N8O9/c1-16(2)20(27)14-29-12-7-13(11(19(25)26)6-10(12)18(23)24)30-15-21(28)17-5-3-4-9(17)8-22/h6-7,9,22H,3-5,8H2,1-2H3/b20-14-,21-15-
• InChIKey: FMAXBGKMICUXQY-SIBCGJTDSA-N
• XLogP: 0.86
• TPSA: 208.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.33
LogP ≤ 5	0.86
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)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The IUPAC name of (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 44588026) is (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

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

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

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

The InChIKey is FMAXBGKMICUXQY-SIBCGJTDSA-N. The full InChI is InChI=1S/C13H18N8O9/c1-16(2)20(27)14-29-12-7-13(11(19(25)26)6-10(12)18(23)24)30-15-21(28)17-5-3-4-9(17)8-22/h6-7,9,22H,3-5,8H2,1-2H3/b20-14-,21-15-.

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

(Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 430.33 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-dimethylamino-[5-[(Z)-[[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 44588026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).