N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride

C26H36Cl3N19O2 — CID 173489705

About N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride

N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride (PubChem CID 173489705) has the molecular formula C26H36Cl3N19O2 and a molecular weight of 753.06 g/mol. Its IUPAC name is N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride.

Molecular Properties

• Compound Name: N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride
• PubChem CID: 173489705
• Molecular Formula: C26H36Cl3N19O2
• Molecular Weight: 753.06 g/mol
• Exact Mass: 751.24
• IUPAC Name: N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride
• SMILES: C=C(N=C(N=C(N)Cl)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C26H36Cl3N19O2/c1-10(47-6-2-11(3-7-47)38-24(35)44-21(49)13-17(30)42-19(32)15(27)40-13)37-26(46-23(29)34)48-8-4-12(5-9-48)39-25(36)45-22(50)14-18(31)43-20(33)16(28)41-14/h11-12H,1-9H2,(H4,30,32,42)(H4,31,33,43)(H2,34,37,46)(H3,35,38,44,49)(H3,36,39,45,50)
• InChIKey: NBCHJAWXESOUBI-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 347.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.06
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride?

The IUPAC name of N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride (CID 173489705) is N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride.

What is the SMILES notation for N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride?

The canonical SMILES for N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride is C=C(N=C(N=C(N)Cl)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)N1CCC(/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.

What is the InChIKey of N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride?

The InChIKey is NBCHJAWXESOUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl3N19O2/c1-10(47-6-2-11(3-7-47)38-24(35)44-21(49)13-17(30)42-19(32)15(27)40-13)37-26(46-23(29)34)48-8-4-12(5-9-48)39-25(36)45-22(50)14-18(31)43-20(33)16(28)41-14/h11-12H,1-9H2,(H4,30,32,42)(H4,31,33,43)(H2,34,37,46)(H3,35,38,44,49)(H3,36,39,45,50).

What are the key properties of N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride?

N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride has a molecular weight of 753.06 g/mol, XLogP of -1.00, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[C-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-N-[1-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]ethenyl]carbonimidoyl]carbamimidoyl chloride is sourced from PubChem (CID 173489705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).