copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate

C14H40Cl4CuN6O18 — CID 139134711

IUPACcopper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate
SMILESCC1NCCN[C@H](C)C([NH3+])[C@@H](C)NCCN[C@@H](C)C1[NH3+].O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H34N6.4ClHO4.Cu.2H2O/c1-9-13(15)10(2)18-7-8-20-12(4)14(16)11(3)19-6-5-17-9;4*2-1(3,4)5;;;/h9-14,17-20H,5-8,15-16H2,1-4H3;4*(H,2,3,4,5);;2*1H2/q;;;;;+2;;/p-2/t9-,10-,11+,12?,13?,14?;;;;;;;/m1......./s1
InChIKeyHSCMUKYVKRECOO-VRRKGASCSA-L
MW785.86 g/mol
LogP-23.54
Rot. Bonds

About copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate

copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate (PubChem CID 139134711) has the molecular formula C14H40Cl4CuN6O18 and a molecular weight of 785.86 g/mol. Its IUPAC name is copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate.

Molecular Properties

Compound Namecopper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate
PubChem CID139134711
Molecular FormulaC14H40Cl4CuN6O18
Molecular Weight785.86 g/mol
Exact Mass783.04
IUPAC Namecopper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate
SMILESCC1NCCN[C@H](C)C([NH3+])[C@@H](C)NCCN[C@@H](C)C1[NH3+].O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H34N6.4ClHO4.Cu.2H2O/c1-9-13(15)10(2)18-7-8-20-12(4)14(16)11(3)19-6-5-17-9;4*2-1(3,4)5;;;/h9-14,17-20H,5-8,15-16H2,1-4H3;4*(H,2,3,4,5);;2*1H2/q;;;;;+2;;/p-2/t9-,10-,11+,12?,13?,14?;;;;;;;/m1......./s1
InChIKeyHSCMUKYVKRECOO-VRRKGASCSA-L
XLogP-23.54
TPSA535.36 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 5-23.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate?
The IUPAC name of copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate (CID 139134711) is copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate.
What is the SMILES notation for copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate?
The canonical SMILES for copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate is CC1NCCN[C@H](C)C([NH3+])[C@@H](C)NCCN[C@@H](C)C1[NH3+].O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate?
The InChIKey is HSCMUKYVKRECOO-VRRKGASCSA-L. The full InChI is InChI=1S/C14H34N6.4ClHO4.Cu.2H2O/c1-9-13(15)10(2)18-7-8-20-12(4)14(16)11(3)19-6-5-17-9;4*2-1(3,4)5;;;/h9-14,17-20H,5-8,15-16H2,1-4H3;4*(H,2,3,4,5);;2*1H2/q;;;;;+2;;/p-2/t9-,10-,11+,12?,13?,14?;;;;;;;/m1......./s1.
What are the key properties of copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate?
copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate has a molecular weight of 785.86 g/mol, XLogP of -23.54, 0 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for copper;[(5R,7R,12S,14S)-13-azaniumyl-5,7,12,14-tetramethyl-1,4,8,11-tetrazacyclotetradec-6-yl]azanium;tetraperchlorate;dihydrate is sourced from PubChem (CID 139134711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).