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

C49H58N14O2 — CID 56671937

IUPACN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C49H58N14O2/c1-60-18-22-62(23-19-60)34-12-16-38-42(28-34)58-48(56-38)32-10-14-36-40(26-32)54-44(52-36)30-50-46(64)8-6-4-3-5-7-9-47(65)51-31-45-53-37-15-11-33(27-41(37)55-45)49-57-39-17-13-35(29-43(39)59-49)63-24-20-61(2)21-25-63/h10-17,26-29H,3-9,18-25,30-31H2,1-2H3,(H,50,64)(H,51,65)(H,52,54)(H,53,55)(H,56,58)(H,57,59)
InChIKeyKMPWSQZJZCWUEP-UHFFFAOYSA-N
MW875.10 g/mol
LogP6.69
Rot. Bonds16

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

N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide (PubChem CID 56671937) has the molecular formula C49H58N14O2 and a molecular weight of 875.10 g/mol. Its IUPAC name is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide.

Molecular Properties

Compound NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide
PubChem CID56671937
Molecular FormulaC49H58N14O2
Molecular Weight875.10 g/mol
Exact Mass874.49
IUPAC NameN,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C49H58N14O2/c1-60-18-22-62(23-19-60)34-12-16-38-42(28-34)58-48(56-38)32-10-14-36-40(26-32)54-44(52-36)30-50-46(64)8-6-4-3-5-7-9-47(65)51-31-45-53-37-15-11-33(27-41(37)55-45)49-57-39-17-13-35(29-43(39)59-49)63-24-20-61(2)21-25-63/h10-17,26-29H,3-9,18-25,30-31H2,1-2H3,(H,50,64)(H,51,65)(H,52,54)(H,53,55)(H,56,58)(H,57,59)
InChIKeyKMPWSQZJZCWUEP-UHFFFAOYSA-N
XLogP6.69
TPSA185.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.10
LogP ≤ 56.69
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]nonanediamide?
The IUPAC name of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide (CID 56671937) is N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide.
What is the SMILES notation for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide?
The canonical SMILES for N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide is CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCC(=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]nonanediamide?
The InChIKey is KMPWSQZJZCWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N14O2/c1-60-18-22-62(23-19-60)34-12-16-38-42(28-34)58-48(56-38)32-10-14-36-40(26-32)54-44(52-36)30-50-46(64)8-6-4-3-5-7-9-47(65)51-31-45-53-37-15-11-33(27-41(37)55-45)49-57-39-17-13-35(29-43(39)59-49)63-24-20-61(2)21-25-63/h10-17,26-29H,3-9,18-25,30-31H2,1-2H3,(H,50,64)(H,51,65)(H,52,54)(H,53,55)(H,56,58)(H,57,59).
What are the key properties of N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide?
N,N'-bis[[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide has a molecular weight of 875.10 g/mol, XLogP of 6.69, 16 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]nonanediamide is sourced from PubChem (CID 56671937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).