3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride

C14H28Cl2N6 — CID 87960869

IUPAC3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride
SMILESC=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC=C.Cl.Cl
InChIInChI=1S/C14H26N6.2ClH/c1-5-7-17-13(15)11(3)9-19-20-10-12(4)14(16)18-8-6-2;;/h5-6,11-12H,1-2,7-10H2,3-4H3,(H2,15,17)(H2,16,18);2*1H/b20-19+;;
InChIKeyAZTOMZISDLLYCX-LLIZZRELSA-N
MW351.33 g/mol
LogP2.64
Rot. Bonds10

About 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride

3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride (PubChem CID 87960869) has the molecular formula C14H28Cl2N6 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride.

Molecular Properties

Compound Name3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride
PubChem CID87960869
Molecular FormulaC14H28Cl2N6
Molecular Weight351.33 g/mol
Exact Mass350.18
IUPAC Name3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride
SMILESC=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC=C.Cl.Cl
InChIInChI=1S/C14H26N6.2ClH/c1-5-7-17-13(15)11(3)9-19-20-10-12(4)14(16)18-8-6-2;;/h5-6,11-12H,1-2,7-10H2,3-4H3,(H2,15,17)(H2,16,18);2*1H/b20-19+;;
InChIKeyAZTOMZISDLLYCX-LLIZZRELSA-N
XLogP2.64
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride?
The IUPAC name of 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride (CID 87960869) is 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride.
What is the SMILES notation for 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride?
The canonical SMILES for 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride is C=CC/N=C(\N)C(C)C/N=N/CC(C)/C(N)=N/CC=C.Cl.Cl.
What is the InChIKey of 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride?
The InChIKey is AZTOMZISDLLYCX-LLIZZRELSA-N. The full InChI is InChI=1S/C14H26N6.2ClH/c1-5-7-17-13(15)11(3)9-19-20-10-12(4)14(16)18-8-6-2;;/h5-6,11-12H,1-2,7-10H2,3-4H3,(H2,15,17)(H2,16,18);2*1H/b20-19+;;.
What are the key properties of 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride?
3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride has a molecular weight of 351.33 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methyl-3-prop-2-enyliminopropyl)diazenyl]-2-methyl-N'-prop-2-enylpropanimidamide;dihydrochloride is sourced from PubChem (CID 87960869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).