zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate

C32H70Cl2N6O10Zn — CID 139062983

IUPACzinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate
SMILESC[C@@H]1CCN(Cc2ccccn2)[C@H]2CCCC[C@@H]2N[C@@H](C)CCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N1.O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C32H50N6.2ClH.10H2O.Zn/c1-25-17-21-37(23-27-11-7-9-19-33-27)32-16-6-4-14-30(32)36-26(2)18-22-38(24-28-12-8-10-20-34-28)31-15-5-3-13-29(31)35-25;;;;;;;;;;;;;/h7-12,19-20,25-26,29-32,35-36H,3-6,13-18,21-24H2,1-2H3;2*1H;10*1H2;/q;;;;;;;;;;;;;+2/p-2/t25-,26+,29-,30+,31-,32+;;;;;;;;;;;;;
InChIKeyLLOOBLGIPQOZPW-VPFUWTBDSA-L
MW835.24 g/mol
LogP-9.09
Rot. Bonds4

About zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate

zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate (PubChem CID 139062983) has the molecular formula C32H70Cl2N6O10Zn and a molecular weight of 835.24 g/mol. Its IUPAC name is zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate.

Molecular Properties

Compound Namezinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate
PubChem CID139062983
Molecular FormulaC32H70Cl2N6O10Zn
Molecular Weight835.24 g/mol
Exact Mass832.38
IUPAC Namezinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate
SMILESC[C@@H]1CCN(Cc2ccccn2)[C@H]2CCCC[C@@H]2N[C@@H](C)CCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N1.O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C32H50N6.2ClH.10H2O.Zn/c1-25-17-21-37(23-27-11-7-9-19-33-27)32-16-6-4-14-30(32)36-26(2)18-22-38(24-28-12-8-10-20-34-28)31-15-5-3-13-29(31)35-25;;;;;;;;;;;;;/h7-12,19-20,25-26,29-32,35-36H,3-6,13-18,21-24H2,1-2H3;2*1H;10*1H2;/q;;;;;;;;;;;;;+2/p-2/t25-,26+,29-,30+,31-,32+;;;;;;;;;;;;;
InChIKeyLLOOBLGIPQOZPW-VPFUWTBDSA-L
XLogP-9.09
TPSA371.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.24
LogP ≤ 5-9.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate?
The IUPAC name of zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate (CID 139062983) is zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate.
What is the SMILES notation for zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate?
The canonical SMILES for zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate is C[C@@H]1CCN(Cc2ccccn2)[C@H]2CCCC[C@@H]2N[C@@H](C)CCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N1.O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate?
The InChIKey is LLOOBLGIPQOZPW-VPFUWTBDSA-L. The full InChI is InChI=1S/C32H50N6.2ClH.10H2O.Zn/c1-25-17-21-37(23-27-11-7-9-19-33-27)32-16-6-4-14-30(32)36-26(2)18-22-38(24-28-12-8-10-20-34-28)31-15-5-3-13-29(31)35-25;;;;;;;;;;;;;/h7-12,19-20,25-26,29-32,35-36H,3-6,13-18,21-24H2,1-2H3;2*1H;10*1H2;/q;;;;;;;;;;;;;+2/p-2/t25-,26+,29-,30+,31-,32+;;;;;;;;;;;;;.
What are the key properties of zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate?
zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate has a molecular weight of 835.24 g/mol, XLogP of -9.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(1R,5S,7S,12S,16R,18R)-5,16-dimethyl-2,13-bis(pyridin-2-ylmethyl)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosane;dichloride;decahydrate is sourced from PubChem (CID 139062983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).