bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol

C20H22CdN4O6 — CID 139061214

IUPACbis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol
SMILESCCO.CCO.O=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Cd+2]
InChIInChI=1S/2C8H6N2O2.2C2H6O.Cd/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-3;/h2*1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;/q;;;;+2/p-2
InChIKeyNABBVEFEMXREOK-UHFFFAOYSA-L
MW526.83 g/mol
LogP-0.15
Rot. Bonds2

About bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol

bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol (PubChem CID 139061214) has the molecular formula C20H22CdN4O6 and a molecular weight of 526.83 g/mol. Its IUPAC name is bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol.

Molecular Properties

Compound Namebis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol
PubChem CID139061214
Molecular FormulaC20H22CdN4O6
Molecular Weight526.83 g/mol
Exact Mass528.06
IUPAC Namebis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol
SMILESCCO.CCO.O=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Cd+2]
InChIInChI=1S/2C8H6N2O2.2C2H6O.Cd/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-3;/h2*1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;/q;;;;+2/p-2
InChIKeyNABBVEFEMXREOK-UHFFFAOYSA-L
XLogP-0.15
TPSA178.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.83
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1H-benzimidazol-2-yl-[bis[1H-benzimidazol-2-yl(hydroxy)methyl]amino]methanol
CID 90782745
ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate
CID 91045884
2-Benzimidazolecarboxylate cobalt
CID 129831041
CID 139057478
CID 139057478
trans-bis(1H-benzimidazole-kappaN^3^)bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)nickel(II)
CID 139061215
bis[mu-2,2'-(butane-1,4-diyl)-1H-benzimidazole-kappa^2^N^3^:N^3'^]bis[diacetatocobalt(II)] ethanol disolvate
CID 139070067
Bis[(1H-benzimidazol-2-yl)methanol-kappa^2^N,O](nitrato-kappa^2^O,O')zinc(II) nitrate monohydrate
CID 139071089
Bis[1,3-bis(benzimidazol-2-yl)propane-kappa^2^N,N']copper(II) dinitrate methanol solvate
CID 139072059
(+/-)-1-(1h-Benzimidazol-2-yl)ethanol
CID 139074850
{2-[6-(1H-Benzimidazol-2-yl-kappaN^3^)-2-pyridyl-kappaN]benzimidazolato-kappaN}(dicyanamido-kappaN)(methanol-kappaO)copper(II)
CID 139080271
Bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)manganese(II)
CID 139084459
N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate
CID 139133181

Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol?
The IUPAC name of bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol (CID 139061214) is bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol.
What is the SMILES notation for bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol?
The canonical SMILES for bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol is CCO.CCO.O=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Cd+2].
What is the InChIKey of bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol?
The InChIKey is NABBVEFEMXREOK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H6N2O2.2C2H6O.Cd/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-3;/h2*1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol?
bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol has a molecular weight of 526.83 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole-2-carboxylate);cadmium(2+);ethanol is sourced from PubChem (CID 139061214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).