1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate

C26H35ClN6O5 — CID 162257025

About 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate

1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate (PubChem CID 162257025) has the molecular formula C26H35ClN6O5 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate.

Molecular Properties

• Compound Name: 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate
• PubChem CID: 162257025
• Molecular Formula: C26H35ClN6O5
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate
• SMILES: CCn1c(CCC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(OCC(=O)CCCN(C)C)cc21.O=C[O-]
• InChI: InChI=1S/C25H33ClN6O3.CH2O2/c1-5-31-19-10-9-18(35-16-17(33)8-7-13-30(3)4)14-20(19)32(6-2)23(31)12-11-21(34)24-25(27)28-15-22(26)29-24;2-1-3/h9-10,14-15H,5-8,11-13,16H2,1-4H3,(H-,27,28,34);1H,(H,2,3)
• InChIKey: ZYSPNBANLOKRNX-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 147.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate?

The IUPAC name of 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate (CID 162257025) is 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate.

What is the SMILES notation for 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate?

The canonical SMILES for 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate is CCn1c(CCC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(OCC(=O)CCCN(C)C)cc21.O=C[O-].

What is the InChIKey of 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate?

The InChIKey is ZYSPNBANLOKRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O3.CH2O2/c1-5-31-19-10-9-18(35-16-17(33)8-7-13-30(3)4)14-20(19)32(6-2)23(31)12-11-21(34)24-25(27)28-15-22(26)29-24;2-1-3/h9-10,14-15H,5-8,11-13,16H2,1-4H3,(H-,27,28,34);1H,(H,2,3).

What are the key properties of 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate?

1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate has a molecular weight of 547.06 g/mol, XLogP of 1.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3-amino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethylbenzimidazol-1-ium-5-yl]oxy-5-(dimethylamino)pentan-2-one formate is sourced from PubChem (CID 162257025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).