2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride

C20H31Cl3N8 — CID 139896987

IUPAC2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride
SMILESCC(C)(/N=N/C(C)(C)/C(N)=N/c1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1.Cl.Cl.Cl
InChIInChI=1S/C20H28N8.3ClH/c1-19(2,17(23)25-15-9-5-13(21)6-10-15)27-28-20(3,4)18(24)26-16-11-7-14(22)8-12-16;;;/h5-12H,21-22H2,1-4H3,(H2,23,25)(H2,24,26);3*1H/b28-27+;;;
InChIKeyUXMUSRUNFUHALC-TYMWBDRGSA-N
MW489.88 g/mol
LogP4.80
Rot. Bonds6

About 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride

2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride (PubChem CID 139896987) has the molecular formula C20H31Cl3N8 and a molecular weight of 489.88 g/mol. Its IUPAC name is 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride.

Molecular Properties

Compound Name2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride
PubChem CID139896987
Molecular FormulaC20H31Cl3N8
Molecular Weight489.88 g/mol
Exact Mass488.17
IUPAC Name2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride
SMILESCC(C)(/N=N/C(C)(C)/C(N)=N/c1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1.Cl.Cl.Cl
InChIInChI=1S/C20H28N8.3ClH/c1-19(2,17(23)25-15-9-5-13(21)6-10-15)27-28-20(3,4)18(24)26-16-11-7-14(22)8-12-16;;;/h5-12H,21-22H2,1-4H3,(H2,23,25)(H2,24,26);3*1H/b28-27+;;;
InChIKeyUXMUSRUNFUHALC-TYMWBDRGSA-N
XLogP4.80
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride?
The IUPAC name of 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride (CID 139896987) is 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride.
What is the SMILES notation for 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride?
The canonical SMILES for 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride is CC(C)(/N=N/C(C)(C)/C(N)=N/c1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1.Cl.Cl.Cl.
What is the InChIKey of 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride?
The InChIKey is UXMUSRUNFUHALC-TYMWBDRGSA-N. The full InChI is InChI=1S/C20H28N8.3ClH/c1-19(2,17(23)25-15-9-5-13(21)6-10-15)27-28-20(3,4)18(24)26-16-11-7-14(22)8-12-16;;;/h5-12H,21-22H2,1-4H3,(H2,23,25)(H2,24,26);3*1H/b28-27+;;;.
What are the key properties of 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride?
2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride has a molecular weight of 489.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-1-(4-aminophenyl)imino-2-methylpropan-2-yl]diazenyl]-N'-(4-aminophenyl)-2-methylpropanimidamide;trihydrochloride is sourced from PubChem (CID 139896987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).