2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

C18H22Cl2N10 — CID 70500438

About 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine (PubChem CID 70500438) has the molecular formula C18H22Cl2N10 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
• PubChem CID: 70500438
• Molecular Formula: C18H22Cl2N10
• Molecular Weight: 449.35 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
• SMILES: NC(=N/C(N)=N/CC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C18H22Cl2N10/c19-11-1-5-13(6-2-11)27-17(23)29-15(21)25-9-10-26-16(22)30-18(24)28-14-7-3-12(20)4-8-14/h1-8H,9-10H2,(H5,21,23,25,27,29)(H5,22,24,26,28,30)
• InChIKey: GXTQUXMMSCEADM-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 177.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine?

The IUPAC name of 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine (CID 70500438) is 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine.

What is the SMILES notation for 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine?

The canonical SMILES for 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine is NC(=N/C(N)=N/CC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine?

The InChIKey is GXTQUXMMSCEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N10/c19-11-1-5-13(6-2-11)27-17(23)29-15(21)25-9-10-26-16(22)30-18(24)28-14-7-3-12(20)4-8-14/h1-8H,9-10H2,(H5,21,23,25,27,29)(H5,22,24,26,28,30).

What are the key properties of 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine?

2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine has a molecular weight of 449.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]ethyl]-1-[amino-(4-chloroanilino)methylidene]guanidine is sourced from PubChem (CID 70500438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).