2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride

C26H38Cl4N10O2 — CID 68712256

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride (PubChem CID 68712256) has the molecular formula C26H38Cl4N10O2 and a molecular weight of 664.47 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride
• PubChem CID: 68712256
• Molecular Formula: C26H38Cl4N10O2
• Molecular Weight: 664.47 g/mol
• Exact Mass: 662.19
• IUPAC Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride
• SMILES: C=C(C)C(=O)O.Cl.Cl.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H30Cl2N10.C4H6O2.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;1-3(2)4(5)6;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H2,2H3,(H,5,6);2*1H
• InChIKey: IFYUZJHOBLIKBW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 214.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.47
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride?

The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride (CID 68712256) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride.

What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride?

The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride is C=C(C)C(=O)O.Cl.Cl.NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride?

The InChIKey is IFYUZJHOBLIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.C4H6O2.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;1-3(2)4(5)6;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H2,2H3,(H,5,6);2*1H.

What are the key properties of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride?

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride has a molecular weight of 664.47 g/mol, XLogP of 4.83, 10 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-methylprop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 68712256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).