bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate

C42H57ClN10Ni2O15 — CID 139151681

IUPACbis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.O.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C18H19N5.3C2H4O2.ClHO4.2Ni.5H2O/c2*1-22-15-9-5-3-7-13(15)20-17(22)11-19-12-18-21-14-8-4-6-10-16(14)23(18)2;3*1-2(3)4;2-1(3,4)5;;;;;;;/h2*3-10,19H,11-12H2,1-2H3;3*1H3,(H,3,4);(H,2,3,4,5);;;5*1H2/q;;;;;;2*+2;;;;;/p-4
InChIKeyDLYSZRPAFCRWCL-UHFFFAOYSA-J
MW1094.81 g/mol
LogP-7.12
Rot. Bonds8

About bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate

bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate (PubChem CID 139151681) has the molecular formula C42H57ClN10Ni2O15 and a molecular weight of 1094.81 g/mol. Its IUPAC name is bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate.

Molecular Properties

Compound Namebis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
PubChem CID139151681
Molecular FormulaC42H57ClN10Ni2O15
Molecular Weight1094.81 g/mol
Exact Mass1092.24
IUPAC Namebis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.O.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C18H19N5.3C2H4O2.ClHO4.2Ni.5H2O/c2*1-22-15-9-5-3-7-13(15)20-17(22)11-19-12-18-21-14-8-4-6-10-16(14)23(18)2;3*1-2(3)4;2-1(3,4)5;;;;;;;/h2*3-10,19H,11-12H2,1-2H3;3*1H3,(H,3,4);(H,2,3,4,5);;;5*1H2/q;;;;;;2*+2;;;;;/p-4
InChIKeyDLYSZRPAFCRWCL-UHFFFAOYSA-J
XLogP-7.12
TPSA465.47 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.81
LogP ≤ 5-7.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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Related Compounds

3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074
copper;1-methyl-2-(methylsulfinylmethyl)benzimidazole;diacetate
CID 134105261
3-[(1-methylbenzimidazol-2-yl)methylamino]propane-1,2-diol
CID 66176732
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
N-[(1-methylbenzimidazol-2-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632872
2-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 63032804
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
2-ethyl-2-[[(1-methylbenzimidazol-2-yl)methylamino]methyl]butan-1-ol
CID 103845498
bis(N,N-dimethylformamide);manganese(2+);1-(1-methylbenzimidazol-2-yl)-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine;2-methylprop-2-enoate;perchlorate
CID 139079745
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78923351
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
CID 78810406

Frequently Asked Questions

What is the IUPAC name of bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate?
The IUPAC name of bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate (CID 139151681) is bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate.
What is the SMILES notation for bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate?
The canonical SMILES for bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.Cn1c(CNCc2nc3ccccc3n2C)nc2ccccc21.O.O.O.O.O.[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate?
The InChIKey is DLYSZRPAFCRWCL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H19N5.3C2H4O2.ClHO4.2Ni.5H2O/c2*1-22-15-9-5-3-7-13(15)20-17(22)11-19-12-18-21-14-8-4-6-10-16(14)23(18)2;3*1-2(3)4;2-1(3,4)5;;;;;;;/h2*3-10,19H,11-12H2,1-2H3;3*1H3,(H,3,4);(H,2,3,4,5);;;5*1H2/q;;;;;;2*+2;;;;;/p-4.
What are the key properties of bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate?
bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate has a molecular weight of 1094.81 g/mol, XLogP of -7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate is sourced from PubChem (CID 139151681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).