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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Related Compounds

3-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-2-methylpropanimidamide;hydrochloride
CID 87172294
3-amino-2-[[(3-amino-2-carboxy-3-iminopropyl)diazenyl]methyl]-3-iminopropanoic acid;hydrochloride
CID 87498740
2-methyl-3-[methyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide
CID 79599986
1-amino-1-iminopentane-2-sulfonic acid
CID 141155185
3-(dimethylamino)-2-methylpropanimidamide
CID 43368046
2-[N,N-di(propan-2-yl)carbamimidoyl]-1,1-di(propan-2-yl)guanidine;sulfuric acid
CID 86583226
2-methyl-7-oxononanimidamide
CID 123883607
3-[[3-amino-2-(chloromethyl)-3-iminopropyl]diazenyl]-2-chloro-2-methylpropanimidamide
CID 91021775
(2R)-2-hydroxy-3-methylsulfonylpropanimidamide
CID 134558608
2-[(3-amino-3-imino-2-methylpropyl)amino]acetic acid
CID 150861077
guanidine;sulfuric acid
CID 159331300
2-(propan-2-ylsulfamoylamino)pentanimidamide
CID 114813355

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).