3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

C23H31ClN9O3+ — CID 122417607

About 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122417607) has the molecular formula C23H31ClN9O3+ and a molecular weight of 517.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 122417607
• Molecular Formula: C23H31ClN9O3+
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)NC2CCNCC2)c2ccc(OC)cc21
• InChI: InChI=1S/C23H30ClN9O3/c1-3-32-16-10-14(36-2)4-5-15(16)33(12-17(34)29-13-6-8-27-9-7-13)18(32)11-28-23(35)19-21(25)31-22(26)20(24)30-19/h4-5,10,13,27H,3,6-9,11-12H2,1-2H3,(H5-,25,26,28,29,31,34,35)/p+1
• InChIKey: PQXNNZJEEVYUCR-UHFFFAOYSA-O
• XLogP: 0.36
• TPSA: 166.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 122417607) is 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)NC2CCNCC2)c2ccc(OC)cc21.

What is the InChIKey of 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is PQXNNZJEEVYUCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30ClN9O3/c1-3-32-16-10-14(36-2)4-5-15(16)33(12-17(34)29-13-6-8-27-9-7-13)18(32)11-28-23(35)19-21(25)31-22(26)20(24)30-19/h4-5,10,13,27H,3,6-9,11-12H2,1-2H3,(H5-,25,26,28,29,31,34,35)/p+1.

What are the key properties of 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 517.01 g/mol, XLogP of 0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122417607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).