3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C31H32Cl6N14O2 — CID 22892238

About 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 22892238) has the molecular formula C31H32Cl6N14O2 and a molecular weight of 845.41 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 22892238
• Molecular Formula: C31H32Cl6N14O2
• Molecular Weight: 845.41 g/mol
• Exact Mass: 842.10
• IUPAC Name: 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\Cc1c(Cl)cc(CCCCCc2cc(Cl)c(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)c(Cl)c2)cc1Cl)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C31H32Cl6N14O2/c32-16-6-12(7-17(33)14(16)10-44-30(42)50-28(52)20-24(38)48-26(40)22(36)46-20)4-2-1-3-5-13-8-18(34)15(19(35)9-13)11-45-31(43)51-29(53)21-25(39)49-27(41)23(37)47-21/h6-9H,1-5,10-11H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,52)(H3,43,45,51,53)
• InChIKey: CEJFHWADZSKRRY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 290.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.41
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 22892238) is 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\Cc1c(Cl)cc(CCCCCc2cc(Cl)c(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)c(Cl)c2)cc1Cl)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is CEJFHWADZSKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl6N14O2/c32-16-6-12(7-17(33)14(16)10-44-30(42)50-28(52)20-24(38)48-26(40)22(36)46-20)4-2-1-3-5-13-8-18(34)15(19(35)9-13)11-45-31(43)51-29(53)21-25(39)49-27(41)23(37)47-21/h6-9H,1-5,10-11H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,52)(H3,43,45,51,53).

What are the key properties of 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 845.41 g/mol, XLogP of 4.96, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[[4-[5-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3,5-dichlorophenyl]pentyl]-2,6-dichlorophenyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 22892238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).