bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride

C32H30Cl2N10Ni — CID 139055750

IUPACbis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
SMILES[Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.2ClH.Ni/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);2*1H;/q;;;;+2/p-2
InChIKeyCJWHBRQEALCURH-UHFFFAOYSA-L
MW684.26 g/mol
LogP-0.54
Rot. Bonds8

About bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride

bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride (PubChem CID 139055750) has the molecular formula C32H30Cl2N10Ni and a molecular weight of 684.26 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride.

Molecular Properties

Compound Namebis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
PubChem CID139055750
Molecular FormulaC32H30Cl2N10Ni
Molecular Weight684.26 g/mol
Exact Mass682.14
IUPAC Namebis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
SMILES[Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.2ClH.Ni/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);2*1H;/q;;;;+2/p-2
InChIKeyCJWHBRQEALCURH-UHFFFAOYSA-L
XLogP-0.54
TPSA138.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
4,7-Bis(benzimidazole-2-yl-methyl)-1,4,7-triazacyclo-nonane
CID 11372706
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
N,N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335974
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[2-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]ethyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10077745
Benzimidazole, 2,2'-(N-methyliminodimethylene)bis-, dihydrochloride
CID 59459
2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 10507886
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10628126
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; ruthenium(2+)
CID 6481881
N,N,N',N'-tetrakis[(1-methylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335973
Bis((1H-benzo[d]imidazol-2-yl)methyl)amine
CID 5259992
N,N'-bis(1h-benzo[d]imidazol-2-ylmethyl)ethane-1,2-diamine
CID 18322607

Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride?
The IUPAC name of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride (CID 139055750) is bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride.
What is the SMILES notation for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride?
The canonical SMILES for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride is [Cl-].[Cl-].[Ni+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride?
The InChIKey is CJWHBRQEALCURH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H15N5.2ClH.Ni/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);2*1H;/q;;;;+2/p-2.
What are the key properties of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride?
bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride has a molecular weight of 684.26 g/mol, XLogP of -0.54, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride is sourced from PubChem (CID 139055750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).