2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride

C22H32Cl4N10 — CID 20843964

About 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride

2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride (PubChem CID 20843964) has the molecular formula C22H32Cl4N10 and a molecular weight of 578.38 g/mol. Its IUPAC name is 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride.

Molecular Properties

• Compound Name: 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride
• PubChem CID: 20843964
• Molecular Formula: C22H32Cl4N10
• Molecular Weight: 578.38 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride
• SMILES: Cl.Cl.NC(N)=N/C(N)=N/CCCCCC/N=C(\N)N=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-22(32-18-11-7-16(24)8-12-18)34-21(28)30-14-4-2-1-3-13-29-20(27)33-19(25)26;;/h5-12H,1-4,13-14H2,(H6,25,26,27,29,33)(H4,28,30,31,32,34);2*1H
• InChIKey: LDHAGSOGKHFAPH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 177.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.38
LogP ≤ 5	4.18
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-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride?

The IUPAC name of 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride (CID 20843964) is 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride.

What is the SMILES notation for 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride?

The canonical SMILES for 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride is Cl.Cl.NC(N)=N/C(N)=N/CCCCCC/N=C(\N)N=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride?

The InChIKey is LDHAGSOGKHFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-22(32-18-11-7-16(24)8-12-18)34-21(28)30-14-4-2-1-3-13-29-20(27)33-19(25)26;;/h5-12H,1-4,13-14H2,(H6,25,26,27,29,33)(H4,28,30,31,32,34);2*1H.

What are the key properties of 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride?

2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride has a molecular weight of 578.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N'-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]carbamimidoyl]-1,3-bis(4-chlorophenyl)guanidine;dihydrochloride is sourced from PubChem (CID 20843964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).