tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate

C29H40ClF3N9O7+ — CID 145120946

About tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate

tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate (PubChem CID 145120946) has the molecular formula C29H40ClF3N9O7+ and a molecular weight of 719.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate
• PubChem CID: 145120946
• Molecular Formula: C29H40ClF3N9O7+
• Molecular Weight: 719.14 g/mol
• Exact Mass: 718.27
• IUPAC Name: tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)NCCN(C)C(=O)OC(C)(C)C)c2ccc(OC)cc21.COC(=O)C(F)(F)F
• InChI: InChI=1S/C26H36ClN9O5.C3H3F3O2/c1-7-35-17-12-15(40-6)8-9-16(17)36(14-18(37)30-10-11-34(5)25(39)41-26(2,3)4)19(35)13-31-24(38)20-22(28)33-23(29)21(27)32-20;1-8-2(7)3(4,5)6/h8-9,12H,7,10-11,13-14H2,1-6H3,(H5-,28,29,30,31,33,37,38);1H3/p+1
• InChIKey: PDVOMWRICJGUGT-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 209.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.14
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
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 tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate?

The IUPAC name of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate (CID 145120946) is tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate?

The canonical SMILES for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)NCCN(C)C(=O)OC(C)(C)C)c2ccc(OC)cc21.COC(=O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate?

The InChIKey is PDVOMWRICJGUGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H36ClN9O5.C3H3F3O2/c1-7-35-17-12-15(40-6)8-9-16(17)36(14-18(37)30-10-11-34(5)25(39)41-26(2,3)4)19(35)13-31-24(38)20-22(28)33-23(29)21(27)32-20;1-8-2(7)3(4,5)6/h8-9,12H,7,10-11,13-14H2,1-6H3,(H5-,28,29,30,31,33,37,38);1H3/p+1.

What are the key properties of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate?

tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate has a molecular weight of 719.14 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]amino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 145120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).