2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide

C39H36Cl4N20O2 — CID 25077314

About 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide

2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide (PubChem CID 25077314) has the molecular formula C39H36Cl4N20O2 and a molecular weight of 958.67 g/mol. Its IUPAC name is 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide
• PubChem CID: 25077314
• Molecular Formula: C39H36Cl4N20O2
• Molecular Weight: 958.67 g/mol
• Exact Mass: 956.21
• IUPAC Name: 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide
• SMILES: NC(=N/C(N)=N/c1ccc(Cl)cc1)N=c1cc(C(=O)/N=C(\N)N=C(N)Nc2ccc(Cl)cc2)n(C(N)=N/C(N)=N/c2ccc(Cl)cc2)c(C(=O)/N=C(\N)N=C(N)Nc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C39H36Cl4N20O2/c40-19-1-9-23(10-2-19)52-32(44)59-35(47)56-27-17-28(30(64)57-37(49)60-33(45)53-24-11-3-20(41)4-12-24)63(39(51)62-36(48)55-26-15-7-22(43)8-16-26)29(18-27)31(65)58-38(50)61-34(46)54-25-13-5-21(42)6-14-25/h1-18H,(H4,44,47,52,59)(H4,48,51,55,62)(H5,45,49,53,57,60,64)(H5,46,50,54,58,61,65)
• InChIKey: QPXWVPWXKHCYAE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 382.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide?

The IUPAC name of 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide (CID 25077314) is 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide.

What is the SMILES notation for 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide?

The canonical SMILES for 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide is NC(=N/C(N)=N/c1ccc(Cl)cc1)N=c1cc(C(=O)/N=C(\N)N=C(N)Nc2ccc(Cl)cc2)n(C(N)=N/C(N)=N/c2ccc(Cl)cc2)c(C(=O)/N=C(\N)N=C(N)Nc2ccc(Cl)cc2)c1.

What is the InChIKey of 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide?

The InChIKey is QPXWVPWXKHCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl4N20O2/c40-19-1-9-23(10-2-19)52-32(44)59-35(47)56-27-17-28(30(64)57-37(49)60-33(45)53-24-11-3-20(41)4-12-24)63(39(51)62-36(48)55-26-15-7-22(43)8-16-26)29(18-27)31(65)58-38(50)61-34(46)54-25-13-5-21(42)6-14-25/h1-18H,(H4,44,47,52,59)(H4,48,51,55,62)(H5,45,49,53,57,60,64)(H5,46,50,54,58,61,65).

What are the key properties of 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide?

2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide has a molecular weight of 958.67 g/mol, XLogP of 3.54, 6 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]-1-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]-4-[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]iminopyridine-2,6-dicarboxamide is sourced from PubChem (CID 25077314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).