1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine

C22H32Cl2N10 — CID 70235826

About 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine

1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine (PubChem CID 70235826) has the molecular formula C22H32Cl2N10 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine.

Molecular Properties

• Compound Name: 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine
• PubChem CID: 70235826
• Molecular Formula: C22H32Cl2N10
• Molecular Weight: 507.47 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine
• SMILES: NC(=N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/C1C=CC(Cl)=CC1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H32Cl2N10/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/h5-11,18H,1-4,12-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
• InChIKey: IQBINACXFVEKBQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 177.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine?

The IUPAC name of 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine (CID 70235826) is 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine.

What is the SMILES notation for 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine?

The canonical SMILES for 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine is NC(=N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/C1C=CC(Cl)=CC1)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine?

The InChIKey is IQBINACXFVEKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N10/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/h5-11,18H,1-4,12-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34).

What are the key properties of 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine?

1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine has a molecular weight of 507.47 g/mol, XLogP of 2.61, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(4-chlorocyclohexa-2,4-dien-1-yl)guanidine is sourced from PubChem (CID 70235826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).