copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate

C32H34Cl2CuN10O2 — CID 139073996

IUPACcopper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate
SMILESO.O.[Cl-].[Cl-].[Cu+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.2ClH.Cu.2H2O/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;;2*1H2/q;;;;+2;;/p-2
InChIKeyRMUFXPNHUYZDAQ-UHFFFAOYSA-L
MW725.14 g/mol
LogP-2.19
Rot. Bonds8

About copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate

copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate (PubChem CID 139073996) has the molecular formula C32H34Cl2CuN10O2 and a molecular weight of 725.14 g/mol. Its IUPAC name is copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate.

Molecular Properties

Compound Namecopper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate
PubChem CID139073996
Molecular FormulaC32H34Cl2CuN10O2
Molecular Weight725.14 g/mol
Exact Mass723.15
IUPAC Namecopper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate
SMILESO.O.[Cl-].[Cl-].[Cu+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.2ClH.Cu.2H2O/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;;2*1H2/q;;;;+2;;/p-2
InChIKeyRMUFXPNHUYZDAQ-UHFFFAOYSA-L
XLogP-2.19
TPSA201.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.14
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate?
The IUPAC name of copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate (CID 139073996) is copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate.
What is the SMILES notation for copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate?
The canonical SMILES for copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate is O.O.[Cl-].[Cl-].[Cu+2].c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate?
The InChIKey is RMUFXPNHUYZDAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H15N5.2ClH.Cu.2H2O/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;;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate?
copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate has a molecular weight of 725.14 g/mol, XLogP of -2.19, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);dichloride;dihydrate is sourced from PubChem (CID 139073996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).