2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate

C14H28N6O7S2 — CID 87444696

IUPAC2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate
SMILESC=CC/N=C(\N)C(C)(C)/N=N/C(C)(C)/C(N)=N/CC=C.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C14H26N6.H2O7S2/c1-7-9-17-11(15)13(3,4)19-20-14(5,6)12(16)18-10-8-2;1-8(2,3)7-9(4,5)6/h7-8H,1-2,9-10H2,3-6H3,(H2,15,17)(H2,16,18);(H,1,2,3)(H,4,5,6)/b20-19+;
InChIKeyXCQDHQVWVSDFKJ-RZLHGTIFSA-N
MW456.55 g/mol
LogP0.69
Rot. Bonds10

About 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate

2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate (PubChem CID 87444696) has the molecular formula C14H28N6O7S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate.

Molecular Properties

Compound Name2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate
PubChem CID87444696
Molecular FormulaC14H28N6O7S2
Molecular Weight456.55 g/mol
Exact Mass456.15
IUPAC Name2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate
SMILESC=CC/N=C(\N)C(C)(C)/N=N/C(C)(C)/C(N)=N/CC=C.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C14H26N6.H2O7S2/c1-7-9-17-11(15)13(3,4)19-20-14(5,6)12(16)18-10-8-2;1-8(2,3)7-9(4,5)6/h7-8H,1-2,9-10H2,3-6H3,(H2,15,17)(H2,16,18);(H,1,2,3)(H,4,5,6)/b20-19+;
InChIKeyXCQDHQVWVSDFKJ-RZLHGTIFSA-N
XLogP0.69
TPSA219.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate?
The IUPAC name of 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate (CID 87444696) is 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate.
What is the SMILES notation for 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate?
The canonical SMILES for 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate is C=CC/N=C(\N)C(C)(C)/N=N/C(C)(C)/C(N)=N/CC=C.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate?
The InChIKey is XCQDHQVWVSDFKJ-RZLHGTIFSA-N. The full InChI is InChI=1S/C14H26N6.H2O7S2/c1-7-9-17-11(15)13(3,4)19-20-14(5,6)12(16)18-10-8-2;1-8(2,3)7-9(4,5)6/h7-8H,1-2,9-10H2,3-6H3,(H2,15,17)(H2,16,18);(H,1,2,3)(H,4,5,6)/b20-19+;.
What are the key properties of 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate?
2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate has a molecular weight of 456.55 g/mol, XLogP of 0.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-methyl-1-prop-2-enyliminopropan-2-yl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;sulfo hydrogen sulfate is sourced from PubChem (CID 87444696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).