N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine

C36H36N10 — CID 71416187

IUPACN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine
SMILESc1ccc2[nH]c(CN(CCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C36H36N10/c1-2-12-26-25(11-1)37-33(38-26)21-45(22-34-39-27-13-3-4-14-28(27)40-34)19-9-10-20-46(23-35-41-29-15-5-6-16-30(29)42-35)24-36-43-31-17-7-8-18-32(31)44-36/h1-8,11-18H,9-10,19-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyHFXXWXKUWCGKHL-UHFFFAOYSA-N
MW608.75 g/mol
LogP6.68
Rot. Bonds13

About N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine

N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine (PubChem CID 71416187) has the molecular formula C36H36N10 and a molecular weight of 608.75 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine
PubChem CID71416187
Molecular FormulaC36H36N10
Molecular Weight608.75 g/mol
Exact Mass608.31
IUPAC NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine
SMILESc1ccc2[nH]c(CN(CCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C36H36N10/c1-2-12-26-25(11-1)37-33(38-26)21-45(22-34-39-27-13-3-4-14-28(27)40-34)19-9-10-20-46(23-35-41-29-15-5-6-16-30(29)42-35)24-36-43-31-17-7-8-18-32(31)44-36/h1-8,11-18H,9-10,19-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyHFXXWXKUWCGKHL-UHFFFAOYSA-N
XLogP6.68
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine (CID 71416187) is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine is c1ccc2[nH]c(CN(CCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine?
The InChIKey is HFXXWXKUWCGKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N10/c1-2-12-26-25(11-1)37-33(38-26)21-45(22-34-39-27-13-3-4-14-28(27)40-34)19-9-10-20-46(23-35-41-29-15-5-6-16-30(29)42-35)24-36-43-31-17-7-8-18-32(31)44-36/h1-8,11-18H,9-10,19-24H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine?
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine has a molecular weight of 608.75 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 71416187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).