1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride

C26H58Cl2N10 — CID 73416510

About 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride

1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride (PubChem CID 73416510) has the molecular formula C26H58Cl2N10 and a molecular weight of 581.70 g/mol. Its IUPAC name is 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride.

Molecular Properties

• Compound Name: 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride
• PubChem CID: 73416510
• Molecular Formula: C26H58Cl2N10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 580.42
• IUPAC Name: 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride
• SMILES: CCCC[C@H](CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NC[C@@H](CC)CCCC)N)N.Cl.Cl
• InChI: InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H/t21-,22-;;/m0../s1
• InChIKey: BRJJFBHTDVWTCJ-IXOXMDGESA-N
• XLogP: —
• TPSA: 178.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: 601

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

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-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride?

The IUPAC name of 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride (CID 73416510) is 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride.

What is the SMILES notation for 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride?

The canonical SMILES for 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride is CCCC[C@H](CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NC[C@@H](CC)CCCC)N)N.Cl.Cl.

What is the InChIKey of 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride?

The InChIKey is BRJJFBHTDVWTCJ-IXOXMDGESA-N. The full InChI is InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H/t21-,22-;;/m0../s1.

What are the key properties of 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride?

1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride has a molecular weight of 581.70 g/mol, XLogP of not available, 23 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N'-[6-[[amino-[[N'-[(2S)-2-ethylhexyl]carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-[(2S)-2-ethylhexyl]guanidine;dihydrochloride is sourced from PubChem (CID 73416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).