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

C51H62N14O2 — CID 90469228

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C51H62N14O2/c1-62-20-24-64(25-21-62)36-14-18-40-44(30-36)60-50(58-40)34-12-16-38-42(28-34)56-46(54-38)32-52-48(66)10-8-6-4-3-5-7-9-11-49(67)53-33-47-55-39-17-13-35(29-43(39)57-47)51-59-41-19-15-37(31-45(41)61-51)65-26-22-63(2)23-27-65/h12-19,28-31H,3-11,20-27,32-33H2,1-2H3,(H,52,66)(H,53,67)(H,54,56)(H,55,57)(H,58,60)(H,59,61)
InChIKeyIPWAQLQBHWVIEA-UHFFFAOYSA-N
MW903.15 g/mol
LogP7.47
Rot. Bonds18

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

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide (PubChem CID 90469228) has the molecular formula C51H62N14O2 and a molecular weight of 903.15 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
PubChem CID90469228
Molecular FormulaC51H62N14O2
Molecular Weight903.15 g/mol
Exact Mass902.52
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C51H62N14O2/c1-62-20-24-64(25-21-62)36-14-18-40-44(30-36)60-50(58-40)34-12-16-38-42(28-34)56-46(54-38)32-52-48(66)10-8-6-4-3-5-7-9-11-49(67)53-33-47-55-39-17-13-35(29-43(39)57-47)51-59-41-19-15-37(31-45(41)61-51)65-26-22-63(2)23-27-65/h12-19,28-31H,3-11,20-27,32-33H2,1-2H3,(H,52,66)(H,53,67)(H,54,56)(H,55,57)(H,58,60)(H,59,61)
InChIKeyIPWAQLQBHWVIEA-UHFFFAOYSA-N
XLogP7.47
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.15
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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]undecanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide (CID 90469228) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCC(=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]undecanediamide?
The InChIKey is IPWAQLQBHWVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N14O2/c1-62-20-24-64(25-21-62)36-14-18-40-44(30-36)60-50(58-40)34-12-16-38-42(28-34)56-46(54-38)32-52-48(66)10-8-6-4-3-5-7-9-11-49(67)53-33-47-55-39-17-13-35(29-43(39)57-47)51-59-41-19-15-37(31-45(41)61-51)65-26-22-63(2)23-27-65/h12-19,28-31H,3-11,20-27,32-33H2,1-2H3,(H,52,66)(H,53,67)(H,54,56)(H,55,57)(H,58,60)(H,59,61).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide has a molecular weight of 903.15 g/mol, XLogP of 7.47, 18 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]undecanediamide is sourced from PubChem (CID 90469228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).