3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride

C25H33Cl2N9O2 — CID 139581067

About 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride

3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride (PubChem CID 139581067) has the molecular formula C25H33Cl2N9O2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride
• PubChem CID: 139581067
• Molecular Formula: C25H33Cl2N9O2
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride
• SMILES: CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NC3CCNCC3)cc21.Cl.[Cl-]
• InChI: InChI=1S/C25H31N9O2.2ClH/c1-3-33-18-6-5-15(24(35)30-16-7-10-27-11-8-16)13-19(18)34(4-2)20(33)14-29-25(36)21-22(26)32-23-17(31-21)9-12-28-23;;/h5-6,9,12-13,16,27H,3-4,7-8,10-11,14H2,1-2H3,(H4-,26,28,29,30,31,32,35,36);2*1H
• InChIKey: FYURPEDZBCYXGL-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 146.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride?

The IUPAC name of 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride (CID 139581067) is 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride.

What is the SMILES notation for 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride?

The canonical SMILES for 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C(=O)NC3CCNCC3)cc21.Cl.[Cl-].

What is the InChIKey of 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride?

The InChIKey is FYURPEDZBCYXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2.2ClH/c1-3-33-18-6-5-15(24(35)30-16-7-10-27-11-8-16)13-19(18)34(4-2)20(33)14-29-25(36)21-22(26)32-23-17(31-21)9-12-28-23;;/h5-6,9,12-13,16,27H,3-4,7-8,10-11,14H2,1-2H3,(H4-,26,28,29,30,31,32,35,36);2*1H.

What are the key properties of 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride?

3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride has a molecular weight of 562.51 g/mol, XLogP of -1.34, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride is sourced from PubChem (CID 139581067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).