3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide

C23H25ClIN7O2 — CID 53258606

About 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide

3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide (PubChem CID 53258606) has the molecular formula C23H25ClIN7O2 and a molecular weight of 593.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
• PubChem CID: 53258606
• Molecular Formula: C23H25ClIN7O2
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.08
• IUPAC Name: 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(OCc3ccccc3)cc21.[I-]
• InChI: InChI=1S/C23H24ClN7O2.HI/c1-3-31-17-11-15(33-13-14-7-5-4-6-8-14)9-10-16(17)30(2)18(31)12-27-23(32)19-21(25)29-22(26)20(24)28-19;/h4-11H,3,12-13H2,1-2H3,(H4-,25,26,27,29,32);1H
• InChIKey: VTASPYCTRISNHR-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
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 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?

The IUPAC name of 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide (CID 53258606) is 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(OCc3ccccc3)cc21.[I-].

What is the InChIKey of 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?

The InChIKey is VTASPYCTRISNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2.HI/c1-3-31-17-11-15(33-13-14-7-5-4-6-8-14)9-10-16(17)30(2)18(31)12-27-23(32)19-21(25)29-22(26)20(24)28-19;/h4-11H,3,12-13H2,1-2H3,(H4-,25,26,27,29,32);1H.

What are the key properties of 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide?

3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide has a molecular weight of 593.86 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide is sourced from PubChem (CID 53258606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).