bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate

C12H22N10O8 — CID 139082830

IUPACbis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate
SMILESCn1nc(/N=N/c2nn(C)c3c2C[NH2+]C3)c2c1C[NH2+]C2.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C12H16N8.2NO3.2H2O/c1-19-9-5-13-3-7(9)11(17-19)15-16-12-8-4-14-6-10(8)20(2)18-12;2*2-1(3)4;;/h13-14H,3-6H2,1-2H3;;;2*1H2/q;2*-1;;/p+2/b16-15+;;;;
InChIKeyPCQBNGUIPAIQEG-JEEAYVPESA-P
MW434.37 g/mol
LogP-3.40
Rot. Bonds2

About bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate

bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate (PubChem CID 139082830) has the molecular formula C12H22N10O8 and a molecular weight of 434.37 g/mol. Its IUPAC name is bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate.

Molecular Properties

Compound Namebis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate
PubChem CID139082830
Molecular FormulaC12H22N10O8
Molecular Weight434.37 g/mol
Exact Mass434.16
IUPAC Namebis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate
SMILESCn1nc(/N=N/c2nn(C)c3c2C[NH2+]C3)c2c1C[NH2+]C2.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C12H16N8.2NO3.2H2O/c1-19-9-5-13-3-7(9)11(17-19)15-16-12-8-4-14-6-10(8)20(2)18-12;2*2-1(3)4;;/h13-14H,3-6H2,1-2H3;;;2*1H2/q;2*-1;;/p+2/b16-15+;;;;
InChIKeyPCQBNGUIPAIQEG-JEEAYVPESA-P
XLogP-3.40
TPSA288.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 5-3.40
H-Bond Donors ≤ 52
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'}

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Related Compounds

bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-3-yl)diazene
CID 123318955

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate?
The IUPAC name of bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate (CID 139082830) is bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate.
What is the SMILES notation for bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate?
The canonical SMILES for bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate is Cn1nc(/N=N/c2nn(C)c3c2C[NH2+]C3)c2c1C[NH2+]C2.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate?
The InChIKey is PCQBNGUIPAIQEG-JEEAYVPESA-P. The full InChI is InChI=1S/C12H16N8.2NO3.2H2O/c1-19-9-5-13-3-7(9)11(17-19)15-16-12-8-4-14-6-10(8)20(2)18-12;2*2-1(3)4;;/h13-14H,3-6H2,1-2H3;;;2*1H2/q;2*-1;;/p+2/b16-15+;;;;.
What are the key properties of bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate?
bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate has a molecular weight of 434.37 g/mol, XLogP of -3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-5-ium-3-yl)diazene;dinitrate;dihydrate is sourced from PubChem (CID 139082830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).