4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride

C26H42Cl2N6 — CID 52946527

IUPAC4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C26H40N6.2ClH/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22;;/h11-18H,1-10,19-20,27-28H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyNHTZDBBURTULOR-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.71
Rot. Bonds15

About 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride

4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride (PubChem CID 52946527) has the molecular formula C26H42Cl2N6 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride
PubChem CID52946527
Molecular FormulaC26H42Cl2N6
Molecular Weight509.57 g/mol
Exact Mass508.28
IUPAC Name4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C26H40N6.2ClH/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22;;/h11-18H,1-10,19-20,27-28H2,(H2,29,31)(H2,30,32);2*1H
InChIKeyNHTZDBBURTULOR-UHFFFAOYSA-N
XLogP5.71
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride (CID 52946527) is 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is NHTZDBBURTULOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6.2ClH/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22;;/h11-18H,1-10,19-20,27-28H2,(H2,29,31)(H2,30,32);2*1H.
What are the key properties of 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride?
4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 509.57 g/mol, XLogP of 5.71, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[12-[[amino-(4-aminophenyl)methylidene]amino]dodecyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 52946527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).