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

C47H54N14O2 — CID 56681974

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C47H54N14O2/c1-58-16-20-60(21-17-58)32-10-14-36-40(26-32)56-46(54-36)30-8-12-34-38(24-30)52-42(50-34)28-48-44(62)6-4-3-5-7-45(63)49-29-43-51-35-13-9-31(25-39(35)53-43)47-55-37-15-11-33(27-41(37)57-47)61-22-18-59(2)19-23-61/h8-15,24-27H,3-7,16-23,28-29H2,1-2H3,(H,48,62)(H,49,63)(H,50,52)(H,51,53)(H,54,56)(H,55,57)
InChIKeyQLQUKABRBPSTSM-UHFFFAOYSA-N
MW847.04 g/mol
LogP5.91
Rot. Bonds14

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

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide (PubChem CID 56681974) has the molecular formula C47H54N14O2 and a molecular weight of 847.04 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide
PubChem CID56681974
Molecular FormulaC47H54N14O2
Molecular Weight847.04 g/mol
Exact Mass846.46
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C47H54N14O2/c1-58-16-20-60(21-17-58)32-10-14-36-40(26-32)56-46(54-36)30-8-12-34-38(24-30)52-42(50-34)28-48-44(62)6-4-3-5-7-45(63)49-29-43-51-35-13-9-31(25-39(35)53-43)47-55-37-15-11-33(27-41(37)57-47)61-22-18-59(2)19-23-61/h8-15,24-27H,3-7,16-23,28-29H2,1-2H3,(H,48,62)(H,49,63)(H,50,52)(H,51,53)(H,54,56)(H,55,57)
InChIKeyQLQUKABRBPSTSM-UHFFFAOYSA-N
XLogP5.91
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.04
LogP ≤ 55.91
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]heptanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide (CID 56681974) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCC(=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]heptanediamide?
The InChIKey is QLQUKABRBPSTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N14O2/c1-58-16-20-60(21-17-58)32-10-14-36-40(26-32)56-46(54-36)30-8-12-34-38(24-30)52-42(50-34)28-48-44(62)6-4-3-5-7-45(63)49-29-43-51-35-13-9-31(25-39(35)53-43)47-55-37-15-11-33(27-41(37)57-47)61-22-18-59(2)19-23-61/h8-15,24-27H,3-7,16-23,28-29H2,1-2H3,(H,48,62)(H,49,63)(H,50,52)(H,51,53)(H,54,56)(H,55,57).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide has a molecular weight of 847.04 g/mol, XLogP of 5.91, 14 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]heptanediamide is sourced from PubChem (CID 56681974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).