N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide

C38H42N8 — CID 11399319

About N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide

N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11399319) has the molecular formula C38H42N8 and a molecular weight of 610.81 g/mol. Its IUPAC name is N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 11399319
• Molecular Formula: C38H42N8
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.35
• IUPAC Name: N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
• SMILES: CCCC/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(N)=N/CCCC)cc6[nH]5)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C38H42N8/c1-3-5-21-41-35(39)29-17-19-31-33(23-29)45-37(43-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)38-44-32-20-18-30(24-34(32)46-38)36(40)42-22-6-4-2/h9-20,23-24H,3-8,21-22H2,1-2H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46)
• InChIKey: NDXCDBBFIUYZEU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 134.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 11399319) is N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide is CCCC/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(N)=N/CCCC)cc6[nH]5)cc4)cc3)[nH]c2c1.

What is the InChIKey of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is NDXCDBBFIUYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8/c1-3-5-21-41-35(39)29-17-19-31-33(23-29)45-37(43-31)27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)38-44-32-20-18-30(24-34(32)46-38)36(40)42-22-6-4-2/h9-20,23-24H,3-8,21-22H2,1-2H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46).

What are the key properties of N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide?

N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 610.81 g/mol, XLogP of 7.57, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11399319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).