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

C13H18N8O9 — CID 24868326

IUPAC(Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O9/c1-16(2)20(27)15-29-12-7-13(11(19(25)26)6-10(12)18(23)24)30-21(28)14-17-5-3-4-9(17)8-22/h6-7,9,22H,3-5,8H2,1-2H3/b20-15-,21-14+
InChIKeyJZVQXRCIPAZEOZ-YZWWWTEQSA-N
MW430.33 g/mol
LogP0.86
Rot. Bonds9

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

(Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 24868326) has the molecular formula C13H18N8O9 and a molecular weight of 430.33 g/mol. Its IUPAC name is (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID24868326
Molecular FormulaC13H18N8O9
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name(Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O9/c1-16(2)20(27)15-29-12-7-13(11(19(25)26)6-10(12)18(23)24)30-21(28)14-17-5-3-4-9(17)8-22/h6-7,9,22H,3-5,8H2,1-2H3/b20-15-,21-14+
InChIKeyJZVQXRCIPAZEOZ-YZWWWTEQSA-N
XLogP0.86
TPSA208.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 24868326) is (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CN(C)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is JZVQXRCIPAZEOZ-YZWWWTEQSA-N. The full InChI is InChI=1S/C13H18N8O9/c1-16(2)20(27)15-29-12-7-13(11(19(25)26)6-10(12)18(23)24)30-21(28)14-17-5-3-4-9(17)8-22/h6-7,9,22H,3-5,8H2,1-2H3/b20-15-,21-14+.
What are the key properties of (Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-dimethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]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-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 24868326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).