2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide

C19H21ClIN8O3+ — CID 154276731

About 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide

2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide (PubChem CID 154276731) has the molecular formula C19H21ClIN8O3+ and a molecular weight of 571.79 g/mol. Its IUPAC name is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide.

Molecular Properties

• Compound Name: 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
• PubChem CID: 154276731
• Molecular Formula: C19H21ClIN8O3+
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.05
• IUPAC Name: 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)I)cc21
• InChI: InChI=1S/C19H20ClIN8O3/c1-3-29-11-6-9(18(31)24-7-12(21)30)4-5-10(11)28(2)13(29)8-25-19(32)14-16(22)27-17(23)15(20)26-14/h4-6H,3,7-8H2,1-2H3,(H5-,22,23,24,25,27,31,32)/p+1
• InChIKey: HBEDEUUVIDTTGQ-UHFFFAOYSA-O
• XLogP: 0.71
• TPSA: 161.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide?

The IUPAC name of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide (CID 154276731) is 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide.

What is the SMILES notation for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide?

The canonical SMILES for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(C(=O)NCC(=O)I)cc21.

What is the InChIKey of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide?

The InChIKey is HBEDEUUVIDTTGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClIN8O3/c1-3-29-11-6-9(18(31)24-7-12(21)30)4-5-10(11)28(2)13(29)8-25-19(32)14-16(22)27-17(23)15(20)26-14/h4-6H,3,7-8H2,1-2H3,(H5-,22,23,24,25,27,31,32)/p+1.

What are the key properties of 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide?

2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide has a molecular weight of 571.79 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide is sourced from PubChem (CID 154276731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).