3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate

C25H31ClF3N7O5 — CID 161455405

About 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate

3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 161455405) has the molecular formula C25H31ClF3N7O5 and a molecular weight of 602.01 g/mol. Its IUPAC name is 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 161455405
• Molecular Formula: C25H31ClF3N7O5
• Molecular Weight: 602.01 g/mol
• Exact Mass: 601.20
• IUPAC Name: 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
• SMILES: CCCCNC(=O)COc1ccc2c(c1)n(CC)c(CNC(=O)c1nc(Cl)cnc1N)[n+]2CC.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H30ClN7O3.C2HF3O2/c1-4-7-10-26-19(32)14-34-15-8-9-16-17(11-15)31(6-3)20(30(16)5-2)13-28-23(33)21-22(25)27-12-18(24)29-21;3-2(4,5)1(6)7/h8-9,11-12H,4-7,10,13-14H2,1-3H3,(H3-,25,26,27,28,32,33);(H,6,7)
• InChIKey: ZWEQFIZHUDKCNG-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 168.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.01
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate (CID 161455405) is 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate is CCCCNC(=O)COc1ccc2c(c1)n(CC)c(CNC(=O)c1nc(Cl)cnc1N)[n+]2CC.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is ZWEQFIZHUDKCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O3.C2HF3O2/c1-4-7-10-26-19(32)14-34-15-8-9-16-17(11-15)31(6-3)20(30(16)5-2)13-28-23(33)21-22(25)27-12-18(24)29-21;3-2(4,5)1(6)7/h8-9,11-12H,4-7,10,13-14H2,1-3H3,(H3-,25,26,27,28,32,33);(H,6,7).

What are the key properties of 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 602.01 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[5-[2-(butylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 161455405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).