(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

C12H18N8O8 — CID 24767428

IUPAC(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N8O8/c1-5-16(6-2)20(26)14-28-12-8-11(27-13-19(25)15(3)4)9(17(21)22)7-10(12)18(23)24/h7-8H,5-6H2,1-4H3/b19-13-,20-14-
InChIKeyKVCJLEOMJPATHO-AXPXABNXSA-N
MW402.32 g/mol
LogP1.75
Rot. Bonds10

About (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 24767428) has the molecular formula C12H18N8O8 and a molecular weight of 402.32 g/mol. Its IUPAC name is (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID24767428
Molecular FormulaC12H18N8O8
Molecular Weight402.32 g/mol
Exact Mass402.12
IUPAC Name(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N8O8/c1-5-16(6-2)20(26)14-28-12-8-11(27-13-19(25)15(3)4)9(17(21)22)7-10(12)18(23)24/h7-8H,5-6H2,1-4H3/b19-13-,20-14-
InChIKeyKVCJLEOMJPATHO-AXPXABNXSA-N
XLogP1.75
TPSA188.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 24767428) is (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCN(CC)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is KVCJLEOMJPATHO-AXPXABNXSA-N. The full InChI is InChI=1S/C12H18N8O8/c1-5-16(6-2)20(26)14-28-12-8-11(27-13-19(25)15(3)4)9(17(21)22)7-10(12)18(23)24/h7-8H,5-6H2,1-4H3/b19-13-,20-14-.
What are the key properties of (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 402.32 g/mol, XLogP of 1.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 24767428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).