3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C24H33Cl3N22O3 — CID 24739919

About 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 24739919) has the molecular formula C24H33Cl3N22O3 and a molecular weight of 784.04 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 24739919
• Molecular Formula: C24H33Cl3N22O3
• Molecular Weight: 784.04 g/mol
• Exact Mass: 782.22
• IUPAC Name: 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCN(CC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)CC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C24H33Cl3N22O3/c25-10-16(31)43-13(28)7(40-10)19(50)46-22(34)37-1-4-49(5-2-38-23(35)47-20(51)8-14(29)44-17(32)11(26)41-8)6-3-39-24(36)48-21(52)9-15(30)45-18(33)12(27)42-9/h1-6H2,(H4,28,31,43)(H4,29,32,44)(H4,30,33,45)(H3,34,37,46,50)(H3,35,38,47,51)(H3,36,39,48,52)
• InChIKey: OLXNMBUIVIBHBQ-UHFFFAOYSA-N
• XLogP: -3.65
• TPSA: 439.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.04
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 24739919) is 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCN(CC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)CC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is OLXNMBUIVIBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl3N22O3/c25-10-16(31)43-13(28)7(40-10)19(50)46-22(34)37-1-4-49(5-2-38-23(35)47-20(51)8-14(29)44-17(32)11(26)41-8)6-3-39-24(36)48-21(52)9-15(30)45-18(33)12(27)42-9/h1-6H2,(H4,28,31,43)(H4,29,32,44)(H4,30,33,45)(H3,34,37,46,50)(H3,35,38,47,51)(H3,36,39,48,52).

What are the key properties of 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 784.04 g/mol, XLogP of -3.65, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 24739919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).