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

C15H21N9O10 — CID 25179130

IUPAC(Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N9O10/c1-4-32-15(25)19-5-7-20(8-6-19)24(31)17-34-14-10-13(33-16-23(30)18(2)3)11(21(26)27)9-12(14)22(28)29/h9-10H,4-8H2,1-3H3/b23-16-,24-17-
InChIKeyJZUPKJDTXUFEIJ-KHFFFTKUSA-N
MW487.39 g/mol
LogP1.18
Rot. Bonds9

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

(Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25179130) has the molecular formula C15H21N9O10 and a molecular weight of 487.39 g/mol. Its IUPAC name is (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID25179130
Molecular FormulaC15H21N9O10
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name(Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N9O10/c1-4-32-15(25)19-5-7-20(8-6-19)24(31)17-34-14-10-13(33-16-23(30)18(2)3)11(21(26)27)9-12(14)22(28)29/h9-10H,4-8H2,1-3H3/b23-16-,24-17-
InChIKeyJZUPKJDTXUFEIJ-KHFFFTKUSA-N
XLogP1.18
TPSA217.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium with MolForge

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Related Compounds

Ethyl 4-(2-(2,4-dinitrophenoxy)-1-oxidodiazenyl)-1-piperazinecarboxylate
CID 9572720
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
CID 24868335
(2,4-Dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 406562
1-[4-Ethoxycarbonyl)homopiperazine-1-yl]diazen-1-ium-1,2-dio late.
CID 11567470
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-fluoro-2,4-dinitrophenoxy)imino-oxidoazanium
CID 11668504
(Z)-(4-ethoxycarbonylpiperazin-1-yl)-(5-methyl-2,4-dinitrophenoxy)imino-oxidoazanium
CID 56833453
1-[(4-n-Propylcarbonyl)piperazine-1-yl]diazen-1-ium-1,2-diol ate
CID 11502167
1-[(4-Methoxycarbonyl)piperazine-1-yl]diazene-1-ium-1,2-diol ate
CID 11646385
(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 24767428
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-2-methylpiperazin-1-yl)-oxidoazanium
CID 24868334
(Z)-(4-butoxycarbonylpiperazin-1-yl)-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 25147750
(Z)-[4-(diethylcarbamoyl)piperazin-1-yl]-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 25147751

Frequently Asked Questions

What is the IUPAC name of (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25179130) is (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is JZUPKJDTXUFEIJ-KHFFFTKUSA-N. The full InChI is InChI=1S/C15H21N9O10/c1-4-32-15(25)19-5-7-20(8-6-19)24(31)17-34-14-10-13(33-16-23(30)18(2)3)11(21(26)27)9-12(14)22(28)29/h9-10H,4-8H2,1-3H3/b23-16-,24-17-.
What are the key properties of (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 487.39 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-dimethylamino-[5-[(Z)-[(4-ethoxycarbonylpiperazin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25179130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).