3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid

C8H22N6O8S2 — CID 87274972

IUPAC3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.[H]/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/[H]
InChIInChI=1S/C8H18N6.2H2O4S/c1-5(7(9)10)3-13-14-4-6(2)8(11)12;2*1-5(2,3)4/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12);2*(H2,1,2,3,4)/b14-13+;;
InChIKeyROAGIXFBWFHNDG-QDBORUFSSA-N
MW394.43 g/mol
LogP-0.72
Rot. Bonds6

About 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid

3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid (PubChem CID 87274972) has the molecular formula C8H22N6O8S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid.

Molecular Properties

Compound Name3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid
PubChem CID87274972
Molecular FormulaC8H22N6O8S2
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.[H]/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/[H]
InChIInChI=1S/C8H18N6.2H2O4S/c1-5(7(9)10)3-13-14-4-6(2)8(11)12;2*1-5(2,3)4/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12);2*(H2,1,2,3,4)/b14-13+;;
InChIKeyROAGIXFBWFHNDG-QDBORUFSSA-N
XLogP-0.72
TPSA273.66 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid?
The IUPAC name of 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid (CID 87274972) is 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid.
What is the SMILES notation for 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid?
The canonical SMILES for 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid is O=S(=O)(O)O.O=S(=O)(O)O.[H]/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/[H].
What is the InChIKey of 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid?
The InChIKey is ROAGIXFBWFHNDG-QDBORUFSSA-N. The full InChI is InChI=1S/C8H18N6.2H2O4S/c1-5(7(9)10)3-13-14-4-6(2)8(11)12;2*1-5(2,3)4/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12);2*(H2,1,2,3,4)/b14-13+;;.
What are the key properties of 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid?
3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid has a molecular weight of 394.43 g/mol, XLogP of -0.72, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-imino-2-methylpropyl)diazenyl]-2-methylpropanimidamide;sulfuric acid is sourced from PubChem (CID 87274972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).