(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine

C36H36N8 — CID 22114999

IUPAC(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
SMILESCn1c(CN(/C=C/N(Cc2nc3ccccc3n2C)Cc2nc3ccccc3n2C)Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C36H36N8/c1-40-31-18-10-7-15-28(31)37-34(40)24-43(23-27-13-5-4-6-14-27)21-22-44(25-35-38-29-16-8-11-19-32(29)41(35)2)26-36-39-30-17-9-12-20-33(30)42(36)3/h4-22H,23-26H2,1-3H3/b22-21+
InChIKeyBOKCCSKRGHEZSU-QURGRASLSA-N
MW580.74 g/mol
LogP6.52
Rot. Bonds10

About (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine

(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine (PubChem CID 22114999) has the molecular formula C36H36N8 and a molecular weight of 580.74 g/mol. Its IUPAC name is (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
PubChem CID22114999
Molecular FormulaC36H36N8
Molecular Weight580.74 g/mol
Exact Mass580.31
IUPAC Name(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
SMILESCn1c(CN(/C=C/N(Cc2nc3ccccc3n2C)Cc2nc3ccccc3n2C)Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C36H36N8/c1-40-31-18-10-7-15-28(31)37-34(40)24-43(23-27-13-5-4-6-14-27)21-22-44(25-35-38-29-16-8-11-19-32(29)41(35)2)26-36-39-30-17-9-12-20-33(30)42(36)3/h4-22H,23-26H2,1-3H3/b22-21+
InChIKeyBOKCCSKRGHEZSU-QURGRASLSA-N
XLogP6.52
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-N-methyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
CID 22114991
2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-pyridin-3-ylmethanamine
CID 71864058
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
1-(1-methylbenzimidazol-2-yl)-3-phenylpropan-2-ol
CID 79753827
N-benzyl-N-[[7-[[benzyl-[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]-1,8-naphthyridin-2-yl]methyl]-2-(1-methylbenzimidazol-2-yl)ethanamine
CID 12975078
N,N-dibenzyl-1-[3-[(1-methylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 69404713
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110951605
(2S)-N-benzyl-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]propanamide
CID 97064350
2-(4-chlorobut-2-ynyl)-1-methylbenzimidazole
CID 79754296
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine?
The IUPAC name of (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine (CID 22114999) is (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine?
The canonical SMILES for (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine is Cn1c(CN(/C=C/N(Cc2nc3ccccc3n2C)Cc2nc3ccccc3n2C)Cc2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine?
The InChIKey is BOKCCSKRGHEZSU-QURGRASLSA-N. The full InChI is InChI=1S/C36H36N8/c1-40-31-18-10-7-15-28(31)37-34(40)24-43(23-27-13-5-4-6-14-27)21-22-44(25-35-38-29-16-8-11-19-32(29)41(35)2)26-36-39-30-17-9-12-20-33(30)42(36)3/h4-22H,23-26H2,1-3H3/b22-21+.
What are the key properties of (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine?
(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine has a molecular weight of 580.74 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine is sourced from PubChem (CID 22114999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).