copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate

C34H34CuN10O5S — CID 139077684

IUPACcopper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H32N10.Cu.H2O4S.H2O/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;;1-5(2,3)4;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;(H2,1,2,3,4);1H2/q;+2;;/p-2
InChIKeyJGTQWWVSRLPPOJ-UHFFFAOYSA-L
MW758.32 g/mol
LogP3.73
Rot. Bonds11

About copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate

copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate (PubChem CID 139077684) has the molecular formula C34H34CuN10O5S and a molecular weight of 758.32 g/mol. Its IUPAC name is copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate.

Molecular Properties

Compound Namecopper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate
PubChem CID139077684
Molecular FormulaC34H34CuN10O5S
Molecular Weight758.32 g/mol
Exact Mass757.17
IUPAC Namecopper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C34H32N10.Cu.H2O4S.H2O/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;;1-5(2,3)4;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;(H2,1,2,3,4);1H2/q;+2;;/p-2
InChIKeyJGTQWWVSRLPPOJ-UHFFFAOYSA-L
XLogP3.73
TPSA232.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.32
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
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
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
CID 353652
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
trisilver;bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 139153801
N,N,N'-tris(benzimidazol-2-ylmethyl)-N'-(2-hydroxyethyl)-ethylenediamine
CID 15802541
1,3-Bis[bis(2-benzimidazolylmethyl)aminomethyl]benzol
CID 18767358
1,4,7-Tris(benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane
CID 22498095
N,N-bis(1H-benzimidazol-2-ylmethyl)-N-phenylamine
CID 66775276

Frequently Asked Questions

What is the IUPAC name of copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate?
The IUPAC name of copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate (CID 139077684) is copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate.
What is the SMILES notation for copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate?
The canonical SMILES for copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate is O.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate?
The InChIKey is JGTQWWVSRLPPOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N10.Cu.H2O4S.H2O/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;;1-5(2,3)4;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;(H2,1,2,3,4);1H2/q;+2;;/p-2.
What are the key properties of copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate?
copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate has a molecular weight of 758.32 g/mol, XLogP of 3.73, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;sulfate;hydrate is sourced from PubChem (CID 139077684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).