2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride

C20H32Cl2N6 — CID 67130282

IUPAC2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride
SMILESCC(C)(/N=N/C(C)(C)/C(N)=N/C1=CCCC=C1)/C(N)=N/C1=CCCC=C1.Cl.Cl
InChIInChI=1S/C20H30N6.2ClH/c1-19(2,17(21)23-15-11-7-5-8-12-15)25-26-20(3,4)18(22)24-16-13-9-6-10-14-16;;/h7,9,11-14H,5-6,8,10H2,1-4H3,(H2,21,23)(H2,22,24);2*1H/b26-25+;;
InChIKeyKKMDJQLYMWTPQA-LHPVOXLHSA-N
MW427.42 g/mol
LogP5.02
Rot. Bonds6

About 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride

2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride (PubChem CID 67130282) has the molecular formula C20H32Cl2N6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride.

Molecular Properties

Compound Name2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride
PubChem CID67130282
Molecular FormulaC20H32Cl2N6
Molecular Weight427.42 g/mol
Exact Mass426.21
IUPAC Name2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride
SMILESCC(C)(/N=N/C(C)(C)/C(N)=N/C1=CCCC=C1)/C(N)=N/C1=CCCC=C1.Cl.Cl
InChIInChI=1S/C20H30N6.2ClH/c1-19(2,17(21)23-15-11-7-5-8-12-15)25-26-20(3,4)18(22)24-16-13-9-6-10-14-16;;/h7,9,11-14H,5-6,8,10H2,1-4H3,(H2,21,23)(H2,22,24);2*1H/b26-25+;;
InChIKeyKKMDJQLYMWTPQA-LHPVOXLHSA-N
XLogP5.02
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride?
The IUPAC name of 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride (CID 67130282) is 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride.
What is the SMILES notation for 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride?
The canonical SMILES for 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride is CC(C)(/N=N/C(C)(C)/C(N)=N/C1=CCCC=C1)/C(N)=N/C1=CCCC=C1.Cl.Cl.
What is the InChIKey of 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride?
The InChIKey is KKMDJQLYMWTPQA-LHPVOXLHSA-N. The full InChI is InChI=1S/C20H30N6.2ClH/c1-19(2,17(21)23-15-11-7-5-8-12-15)25-26-20(3,4)18(22)24-16-13-9-6-10-14-16;;/h7,9,11-14H,5-6,8,10H2,1-4H3,(H2,21,23)(H2,22,24);2*1H/b26-25+;;.
What are the key properties of 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride?
2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-cyclohexa-1,5-dien-1-ylimino-2-methylpropan-2-yl)diazenyl]-N'-cyclohexa-1,5-dien-1-yl-2-methylpropanimidamide;dihydrochloride is sourced from PubChem (CID 67130282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).