2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol

C22H23N9O — CID 139912797

About 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol (PubChem CID 139912797) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol.

Molecular Properties

• Compound Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
• PubChem CID: 139912797
• Molecular Formula: C22H23N9O
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.20
• IUPAC Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
• SMILES: CCO.[H]/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)[nH]3)[nH]c2c1
• InChI: InChI=1S/C20H17N9.C2H6O/c21-17(22)9-1-3-11-15(7-9)28-19(26-11)13-5-6-14(25-13)20-27-12-4-2-10(18(23)24)8-16(12)29-20;1-2-3/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29);3H,2H2,1H3
• InChIKey: RJEUXXHVOBOTMX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 193.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol?

The IUPAC name of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol (CID 139912797) is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol.

What is the SMILES notation for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol?

The canonical SMILES for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol is CCO.[H]/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)[nH]3)[nH]c2c1.

What is the InChIKey of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol?

The InChIKey is RJEUXXHVOBOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9.C2H6O/c21-17(22)9-1-3-11-15(7-9)28-19(26-11)13-5-6-14(25-13)20-27-12-4-2-10(18(23)24)8-16(12)29-20;1-2-3/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29);3H,2H2,1H3.

What are the key properties of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol?

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol has a molecular weight of 429.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol is sourced from PubChem (CID 139912797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).