tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate

C26H35BrN6O6 — CID 159166957

About tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate

tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate (PubChem CID 159166957) has the molecular formula C26H35BrN6O6 and a molecular weight of 607.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate
• PubChem CID: 159166957
• Molecular Formula: C26H35BrN6O6
• Molecular Weight: 607.51 g/mol
• Exact Mass: 606.18
• IUPAC Name: tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate
• SMILES: CCn1c(CNC(=O)c2nc(Br)cnc2N)[n+](CC)c2ccc(OCCCC(=O)OC(C)(C)C)cc21.O=C[O-]
• InChI: InChI=1S/C25H33BrN6O4.CH2O2/c1-6-31-17-11-10-16(35-12-8-9-21(33)36-25(3,4)5)13-18(17)32(7-2)20(31)15-29-24(34)22-23(27)28-14-19(26)30-22;2-1-3/h10-11,13-14H,6-9,12,15H2,1-5H3,(H2-,27,28,29,34);1H,(H,2,3)
• InChIKey: KLEPGIYTNMBQHZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 165.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate?

The IUPAC name of tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate (CID 159166957) is tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate.

What is the SMILES notation for tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate?

The canonical SMILES for tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate is CCn1c(CNC(=O)c2nc(Br)cnc2N)[n+](CC)c2ccc(OCCCC(=O)OC(C)(C)C)cc21.O=C[O-].

What is the InChIKey of tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate?

The InChIKey is KLEPGIYTNMBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6O4.CH2O2/c1-6-31-17-11-10-16(35-12-8-9-21(33)36-25(3,4)5)13-18(17)32(7-2)20(31)15-29-24(34)22-23(27)28-14-19(26)30-22;2-1-3/h10-11,13-14H,6-9,12,15H2,1-5H3,(H2-,27,28,29,34);1H,(H,2,3).

What are the key properties of tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate?

tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate has a molecular weight of 607.51 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(3-amino-6-bromopyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxybutanoate formate is sourced from PubChem (CID 159166957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).