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

C22H31ClN7O5+ — CID 86582968

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

3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 86582968) has the molecular formula C22H31ClN7O5+ and a molecular weight of 508.99 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 86582968
• Molecular Formula: C22H31ClN7O5+
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CCOCCOCCO)c2ccc(OC)cc21
• InChI: InChI=1S/C22H30ClN7O5/c1-3-29-16-12-14(33-2)4-5-15(16)30(6-8-34-10-11-35-9-7-31)17(29)13-26-22(32)18-20(24)28-21(25)19(23)27-18/h4-5,12,31H,3,6-11,13H2,1-2H3,(H4-,24,25,26,28,32)/p+1
• InChIKey: FXDTWUHSWXJSSR-UHFFFAOYSA-O
• XLogP: 0.52
• TPSA: 163.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 86582968) is 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CCOCCOCCO)c2ccc(OC)cc21.

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

The InChIKey is FXDTWUHSWXJSSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30ClN7O5/c1-3-29-16-12-14(33-2)4-5-15(16)30(6-8-34-10-11-35-9-7-31)17(29)13-26-22(32)18-20(24)28-21(25)19(23)27-18/h4-5,12,31H,3,6-11,13H2,1-2H3,(H4-,24,25,26,28,32)/p+1.

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

3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 0.52, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 86582968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).