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

C22H33Cl2N10O4P — CID 70657598

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

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid (PubChem CID 70657598) has the molecular formula C22H33Cl2N10O4P and a molecular weight of 603.45 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid.

Molecular Properties

• Compound Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
• PubChem CID: 70657598
• Molecular Formula: C22H33Cl2N10O4P
• Molecular Weight: 603.45 g/mol
• Exact Mass: 602.18
• IUPAC Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
• SMILES: NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.O=P(O)(O)O
• InChI: InChI=1S/C22H30Cl2N10.H3O4P/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;1-5(2,3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);(H3,1,2,3,4)
• InChIKey: XOFZEPXDNFWEKK-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 255.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.45
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	9
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': 'phosphor', '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;phosphoric acid?

The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid (CID 70657598) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid.

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

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

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

The InChIKey is XOFZEPXDNFWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.H3O4P/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;1-5(2,3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);(H3,1,2,3,4).

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

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid has a molecular weight of 603.45 g/mol, XLogP of 2.41, 9 rotatable bonds, 9 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;phosphoric acid is sourced from PubChem (CID 70657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).