(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium

C13H18N8O8 — CID 25179502

IUPAC(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O8/c1-16(2)20(26)14-28-12-9-13(11(19(24)25)8-10(12)18(22)23)29-15-21(27)17-6-4-3-5-7-17/h8-9H,3-7H2,1-2H3/b20-14-,21-15-
InChIKeyLXRMAIFJKOTMHR-SIBCGJTDSA-N
MW414.34 g/mol
LogP1.89
Rot. Bonds8

About (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium

(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium (PubChem CID 25179502) has the molecular formula C13H18N8O8 and a molecular weight of 414.34 g/mol. Its IUPAC name is (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
PubChem CID25179502
Molecular FormulaC13H18N8O8
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N8O8/c1-16(2)20(26)14-28-12-9-13(11(19(24)25)8-10(12)18(22)23)29-15-21(27)17-6-4-3-5-7-17/h8-9H,3-7H2,1-2H3/b20-14-,21-15-
InChIKeyLXRMAIFJKOTMHR-SIBCGJTDSA-N
XLogP1.89
TPSA188.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 51.89
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)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium (CID 25179502) is (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium is CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The InChIKey is LXRMAIFJKOTMHR-SIBCGJTDSA-N. The full InChI is InChI=1S/C13H18N8O8/c1-16(2)20(26)14-28-12-9-13(11(19(24)25)8-10(12)18(22)23)29-15-21(27)17-6-4-3-5-7-17/h8-9H,3-7H2,1-2H3/b20-14-,21-15-.
What are the key properties of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium has a molecular weight of 414.34 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(piperidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium is sourced from PubChem (CID 25179502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).