(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

C17H20ClIN6O2 — CID 53257775

About (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide

(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (PubChem CID 53257775) has the molecular formula C17H20ClIN6O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.

Molecular Properties

• Compound Name: (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
• PubChem CID: 53257775
• Molecular Formula: C17H20ClIN6O2
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.04
• IUPAC Name: (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
• SMILES: CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.[I-]
• InChI: InChI=1S/C17H19ClN6O2.HI/c1-3-23-10-7-5-6-8-11(10)24(4-2)12(23)9-26-17(25)13-15(19)22-16(20)14(18)21-13;/h5-8H,3-4,9H2,1-2H3,(H3-,19,20,22,25);1H
• InChIKey: FSAVRYZMQKFOGX-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 112.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?

The IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide (CID 53257775) is (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide.

What is the SMILES notation for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?

The canonical SMILES for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is CCn1c(COC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2ccccc21.[I-].

What is the InChIKey of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?

The InChIKey is FSAVRYZMQKFOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2.HI/c1-3-23-10-7-5-6-8-11(10)24(4-2)12(23)9-26-17(25)13-15(19)22-16(20)14(18)21-13;/h5-8H,3-4,9H2,1-2H3,(H3-,19,20,22,25);1H.

What are the key properties of (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide?

(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide has a molecular weight of 502.74 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide is sourced from PubChem (CID 53257775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).