3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide

C36H48ClN10O2+ — CID 122417511

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

3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122417511) has the molecular formula C36H48ClN10O2+ and a molecular weight of 688.30 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 122417511
• Molecular Formula: C36H48ClN10O2+
• Molecular Weight: 688.30 g/mol
• Exact Mass: 687.36
• IUPAC Name: 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC2(CCc3ccccc3)CCN(C(=O)NC3CCN(C)CC3)CC2)c2ccccc21
• InChI: InChI=1S/C36H47ClN10O2/c1-3-46-27-11-7-8-12-28(27)47(29(46)23-40-34(48)30-32(38)43-33(39)31(37)42-30)24-36(16-13-25-9-5-4-6-10-25)17-21-45(22-18-36)35(49)41-26-14-19-44(2)20-15-26/h4-12,26H,3,13-24H2,1-2H3,(H5-,38,39,40,41,43,48,49)/p+1
• InChIKey: GJDDKRVUQJJBID-UHFFFAOYSA-O
• XLogP: 4.01
• TPSA: 151.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.30
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 122417511) is 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC2(CCc3ccccc3)CCN(C(=O)NC3CCN(C)CC3)CC2)c2ccccc21.

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

The InChIKey is GJDDKRVUQJJBID-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H47ClN10O2/c1-3-46-27-11-7-8-12-28(27)47(29(46)23-40-34(48)30-32(38)43-33(39)31(37)42-30)24-36(16-13-25-9-5-4-6-10-25)17-21-45(22-18-36)35(49)41-26-14-19-44(2)20-15-26/h4-12,26H,3,13-24H2,1-2H3,(H5-,38,39,40,41,43,48,49)/p+1.

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

3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 688.30 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[[1-ethyl-3-[[1-[(1-methylpiperidin-4-yl)carbamoyl]-4-(2-phenylethyl)piperidin-4-yl]methyl]benzimidazol-3-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122417511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).