3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate

C26H34ClF3N8O7 — CID 159565162

About 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate

3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 159565162) has the molecular formula C26H34ClF3N8O7 and a molecular weight of 663.05 g/mol. Its IUPAC name is 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 159565162
• Molecular Formula: C26H34ClF3N8O7
• Molecular Weight: 663.05 g/mol
• Exact Mass: 662.22
• IUPAC Name: 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N(CCOC)CCOC)c2ccc(OC)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H33ClN8O5.C2HF3O2/c1-5-32-17-12-15(38-4)6-7-16(17)33(14-19(34)31(8-10-36-2)9-11-37-3)18(32)13-28-24(35)20-22(26)30-23(27)21(25)29-20;3-2(4,5)1(6)7/h6-7,12H,5,8-11,13-14H2,1-4H3,(H4-,26,27,28,30,35);(H,6,7)
• InChIKey: MMCXYYVFARTCQL-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 203.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.05
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate (CID 159565162) is 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N(CCOC)CCOC)c2ccc(OC)cc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is MMCXYYVFARTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN8O5.C2HF3O2/c1-5-32-17-12-15(38-4)6-7-16(17)33(14-19(34)31(8-10-36-2)9-11-37-3)18(32)13-28-24(35)20-22(26)30-23(27)21(25)29-20;3-2(4,5)1(6)7/h6-7,12H,5,8-11,13-14H2,1-4H3,(H4-,26,27,28,30,35);(H,6,7).

What are the key properties of 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate?

3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 663.05 g/mol, XLogP of -0.08, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159565162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).