6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate

C26H33BrClF3N8O6 — CID 159001612

About 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate

6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 159001612) has the molecular formula C26H33BrClF3N8O6 and a molecular weight of 725.95 g/mol. Its IUPAC name is 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 159001612
• Molecular Formula: C26H33BrClF3N8O6
• Molecular Weight: 725.95 g/mol
• Exact Mass: 724.13
• IUPAC Name: 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)N(CCOC)CCOC)cc(Br)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H32BrClN8O4.C2HF3O2/c1-5-33-16-12-14(25)11-15(24(36)32(7-9-37-3)8-10-38-4)19(16)34(6-2)17(33)13-29-23(35)18-21(27)31-22(28)20(26)30-18;3-2(4,5)1(6)7/h11-12H,5-10,13H2,1-4H3,(H4-,27,28,29,31,35);(H,6,7)
• InChIKey: NJQYPDKEYSKACH-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 194.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.95
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate (CID 159001612) is 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)N(CCOC)CCOC)cc(Br)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is NJQYPDKEYSKACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrClN8O4.C2HF3O2/c1-5-33-16-12-14(25)11-15(24(36)32(7-9-37-3)8-10-38-4)19(16)34(6-2)17(33)13-29-23(35)18-21(27)31-22(28)20(26)30-18;3-2(4,5)1(6)7/h11-12H,5-10,13H2,1-4H3,(H4-,27,28,29,31,35);(H,6,7).

What are the key properties of 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate?

6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 725.95 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-N,N-bis(2-methoxyethyl)benzimidazol-3-ium-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159001612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).