N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide

C53H66N14O2 — CID 52913445

About N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide (PubChem CID 52913445) has the molecular formula C53H66N14O2 and a molecular weight of 931.21 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide
• PubChem CID: 52913445
• Molecular Formula: C53H66N14O2
• Molecular Weight: 931.21 g/mol
• Exact Mass: 930.55
• IUPAC Name: N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide
• SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
• InChI: InChI=1S/C53H66N14O2/c1-64-22-26-66(27-23-64)38-16-20-42-46(32-38)62-52(60-42)36-14-18-40-44(30-36)58-48(56-40)34-54-50(68)12-10-8-6-4-3-5-7-9-11-13-51(69)55-35-49-57-41-19-15-37(31-45(41)59-49)53-61-43-21-17-39(33-47(43)63-53)67-28-24-65(2)25-29-67/h14-21,30-33H,3-13,22-29,34-35H2,1-2H3,(H,54,68)(H,55,69)(H,56,58)(H,57,59)(H,60,62)(H,61,63)
• InChIKey: MRFGNMGOZSRGLX-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 185.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.21
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide?

The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide (CID 52913445) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide.

What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide?

The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1.

What is the InChIKey of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide?

The InChIKey is MRFGNMGOZSRGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N14O2/c1-64-22-26-66(27-23-64)38-16-20-42-46(32-38)62-52(60-42)36-14-18-40-44(30-36)58-48(56-40)34-54-50(68)12-10-8-6-4-3-5-7-9-11-13-51(69)55-35-49-57-41-19-15-37(31-45(41)59-49)53-61-43-21-17-39(33-47(43)63-53)67-28-24-65(2)25-29-67/h14-21,30-33H,3-13,22-29,34-35H2,1-2H3,(H,54,68)(H,55,69)(H,56,58)(H,57,59)(H,60,62)(H,61,63).

What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide?

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide has a molecular weight of 931.21 g/mol, XLogP of 8.25, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide is sourced from PubChem (CID 52913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).