(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide

C12H17IN6O6 — CID 45273090

IUPAC(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide
SMILESC[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.[I-]
InChIInChI=1S/C12H17N6O6.HI/c1-18(2)7-5-14(6-8-18)17(23)13-24-12-4-3-10(15(19)20)9-11(12)16(21)22;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1/b17-13-;
InChIKeyDMUVUMYSGWWPMD-VSORCOHTSA-M
MW468.21 g/mol
LogP-1.93
Rot. Bonds5

About (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide

(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide (PubChem CID 45273090) has the molecular formula C12H17IN6O6 and a molecular weight of 468.21 g/mol. Its IUPAC name is (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide.

Molecular Properties

Compound Name(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide
PubChem CID45273090
Molecular FormulaC12H17IN6O6
Molecular Weight468.21 g/mol
Exact Mass468.03
IUPAC Name(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide
SMILESC[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.[I-]
InChIInChI=1S/C12H17N6O6.HI/c1-18(2)7-5-14(6-8-18)17(23)13-24-12-4-3-10(15(19)20)9-11(12)16(21)22;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1/b17-13-;
InChIKeyDMUVUMYSGWWPMD-VSORCOHTSA-M
XLogP-1.93
TPSA137.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide?
The IUPAC name of (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide (CID 45273090) is (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide.
What is the SMILES notation for (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide?
The canonical SMILES for (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide is C[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.[I-].
What is the InChIKey of (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide?
The InChIKey is DMUVUMYSGWWPMD-VSORCOHTSA-M. The full InChI is InChI=1S/C12H17N6O6.HI/c1-18(2)7-5-14(6-8-18)17(23)13-24-12-4-3-10(15(19)20)9-11(12)16(21)22;/h3-4,9H,5-8H2,1-2H3;1H/q+1;/p-1/b17-13-;.
What are the key properties of (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide?
(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide has a molecular weight of 468.21 g/mol, XLogP of -1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(4,4-dimethylpiperazin-4-ium-1-yl)-(2,4-dinitrophenoxy)imino-oxidoazanium iodide is sourced from PubChem (CID 45273090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).