copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate

C12H24Cl2CuN16O10 — CID 139142359

IUPACcopper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate
SMILESCn1nnnc1CCc1nnnn1C.Cn1nnnc1CCc1nnnn1C.O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H10N8.2ClHO4.Cu.2H2O/c2*1-13-5(7-9-11-13)3-4-6-8-10-12-14(6)2;2*2-1(3,4)5;;;/h2*3-4H2,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyJQIHGGVQJKSTTC-UHFFFAOYSA-L
MW686.88 g/mol
LogP-14.13
Rot. Bonds6

About copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate

copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate (PubChem CID 139142359) has the molecular formula C12H24Cl2CuN16O10 and a molecular weight of 686.88 g/mol. Its IUPAC name is copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate.

Molecular Properties

Compound Namecopper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate
PubChem CID139142359
Molecular FormulaC12H24Cl2CuN16O10
Molecular Weight686.88 g/mol
Exact Mass685.05
IUPAC Namecopper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate
SMILESCn1nnnc1CCc1nnnn1C.Cn1nnnc1CCc1nnnn1C.O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H10N8.2ClHO4.Cu.2H2O/c2*1-13-5(7-9-11-13)3-4-6-8-10-12-14(6)2;2*2-1(3,4)5;;;/h2*3-4H2,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyJQIHGGVQJKSTTC-UHFFFAOYSA-L
XLogP-14.13
TPSA421.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 5-14.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate?
The IUPAC name of copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate (CID 139142359) is copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate.
What is the SMILES notation for copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate?
The canonical SMILES for copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate is Cn1nnnc1CCc1nnnn1C.Cn1nnnc1CCc1nnnn1C.O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate?
The InChIKey is JQIHGGVQJKSTTC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10N8.2ClHO4.Cu.2H2O/c2*1-13-5(7-9-11-13)3-4-6-8-10-12-14(6)2;2*2-1(3,4)5;;;/h2*3-4H2,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate?
copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate has a molecular weight of 686.88 g/mol, XLogP of -14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1-methyl-5-[2-(1-methyltetrazol-5-yl)ethyl]tetrazole);diperchlorate;dihydrate is sourced from PubChem (CID 139142359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).