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

C46H52N14O2 — CID 56658061

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C46H52N14O2/c1-57-15-19-59(20-16-57)31-9-13-35-39(25-31)55-45(53-35)29-7-11-33-37(23-29)51-41(49-33)27-47-43(61)5-3-4-6-44(62)48-28-42-50-34-12-8-30(24-38(34)52-42)46-54-36-14-10-32(26-40(36)56-46)60-21-17-58(2)18-22-60/h7-14,23-26H,3-6,15-22,27-28H2,1-2H3,(H,47,61)(H,48,62)(H,49,51)(H,50,52)(H,53,55)(H,54,56)
InChIKeyRQMZQGKPHLGLQD-UHFFFAOYSA-N
MW833.02 g/mol
LogP5.52
Rot. Bonds13

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

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide (PubChem CID 56658061) has the molecular formula C46H52N14O2 and a molecular weight of 833.02 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide
PubChem CID56658061
Molecular FormulaC46H52N14O2
Molecular Weight833.02 g/mol
Exact Mass832.44
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C46H52N14O2/c1-57-15-19-59(20-16-57)31-9-13-35-39(25-31)55-45(53-35)29-7-11-33-37(23-29)51-41(49-33)27-47-43(61)5-3-4-6-44(62)48-28-42-50-34-12-8-30(24-38(34)52-42)46-54-36-14-10-32(26-40(36)56-46)60-21-17-58(2)18-22-60/h7-14,23-26H,3-6,15-22,27-28H2,1-2H3,(H,47,61)(H,48,62)(H,49,51)(H,50,52)(H,53,55)(H,54,56)
InChIKeyRQMZQGKPHLGLQD-UHFFFAOYSA-N
XLogP5.52
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 55.52
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]hexanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide (CID 56658061) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCC(=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]hexanediamide?
The InChIKey is RQMZQGKPHLGLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N14O2/c1-57-15-19-59(20-16-57)31-9-13-35-39(25-31)55-45(53-35)29-7-11-33-37(23-29)51-41(49-33)27-47-43(61)5-3-4-6-44(62)48-28-42-50-34-12-8-30(24-38(34)52-42)46-54-36-14-10-32(26-40(36)56-46)60-21-17-58(2)18-22-60/h7-14,23-26H,3-6,15-22,27-28H2,1-2H3,(H,47,61)(H,48,62)(H,49,51)(H,50,52)(H,53,55)(H,54,56).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]hexanediamide has a molecular weight of 833.02 g/mol, XLogP of 5.52, 13 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]hexanediamide is sourced from PubChem (CID 56658061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).