copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate

C12H32Cl2CuN6O — CID 139128922

IUPACcopper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate
SMILESC1CNCCNCCNCCNCCNCCN1.O.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/C12H30N6.2ClH.Cu.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;2*1H;;1H2/q;;;+2;/p-2
InChIKeyKHYPHXHQIFHVIU-UHFFFAOYSA-L
MW410.88 g/mol
LogP-9.28
Rot. Bonds

About copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate

copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate (PubChem CID 139128922) has the molecular formula C12H32Cl2CuN6O and a molecular weight of 410.88 g/mol. Its IUPAC name is copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate.

Molecular Properties

Compound Namecopper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate
PubChem CID139128922
Molecular FormulaC12H32Cl2CuN6O
Molecular Weight410.88 g/mol
Exact Mass409.13
IUPAC Namecopper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate
SMILESC1CNCCNCCNCCNCCNCCN1.O.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/C12H30N6.2ClH.Cu.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;2*1H;;1H2/q;;;+2;/p-2
InChIKeyKHYPHXHQIFHVIU-UHFFFAOYSA-L
XLogP-9.28
TPSA103.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 5-9.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate?
The IUPAC name of copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate (CID 139128922) is copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate.
What is the SMILES notation for copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate?
The canonical SMILES for copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate is C1CNCCNCCNCCNCCNCCN1.O.[Cl-].[Cl-].[Cu+2].
What is the InChIKey of copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate?
The InChIKey is KHYPHXHQIFHVIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H30N6.2ClH.Cu.H2O/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;2*1H;;1H2/q;;;+2;/p-2.
What are the key properties of copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate?
copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate has a molecular weight of 410.88 g/mol, XLogP of -9.28, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,4,7,10,13,16-hexazacyclooctadecane;dichloride;hydrate is sourced from PubChem (CID 139128922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).