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

C15H22N8O9 — CID 24868328

IUPAC(Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N8O9/c1-3-18(4-2)22(29)17-31-14-9-15(13(21(27)28)8-12(14)20(25)26)32-23(30)16-19-7-5-6-11(19)10-24/h8-9,11,24H,3-7,10H2,1-2H3/b22-17-,23-16+
InChIKeyLOOHZJOQHNYOPX-URGGOOJWSA-N
MW458.39 g/mol
LogP1.64
Rot. Bonds11

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

(Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 24868328) has the molecular formula C15H22N8O9 and a molecular weight of 458.39 g/mol. Its IUPAC name is (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID24868328
Molecular FormulaC15H22N8O9
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name(Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N8O9/c1-3-18(4-2)22(29)17-31-14-9-15(13(21(27)28)8-12(14)20(25)26)32-23(30)16-19-7-5-6-11(19)10-24/h8-9,11,24H,3-7,10H2,1-2H3/b22-17-,23-16+
InChIKeyLOOHZJOQHNYOPX-URGGOOJWSA-N
XLogP1.64
TPSA208.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 51.64
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)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 24868328) is (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCN(CC)/[N+]([O-])=N/Oc1cc(O/[N+]([O-])=N/N2CCCC2CO)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is LOOHZJOQHNYOPX-URGGOOJWSA-N. The full InChI is InChI=1S/C15H22N8O9/c1-3-18(4-2)22(29)17-31-14-9-15(13(21(27)28)8-12(14)20(25)26)32-23(30)16-19-7-5-6-11(19)10-24/h8-9,11,24H,3-7,10H2,1-2H3/b22-17-,23-16+.
What are the key properties of (Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-diethylamino-[5-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]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-[(E)-[2-(hydroxymethyl)pyrrolidin-1-yl]imino-oxidoazaniumyl]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 24868328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).