copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate

C32H44Cl2CuN8O12 — CID 139176687

IUPACcopper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate
SMILES[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCOCCOCCN(Cc4cn(Cc5ccccc5)nn4)CCOCCOCC3)nn2)cc1
InChIInChI=1S/C32H44N8O4.2ClHO4.Cu/c1-3-7-29(8-4-1)23-39-27-31(33-35-39)25-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)26-32-28-40(36-34-32)24-30-9-5-2-6-10-30;2*2-1(3,4)5;/h1-10,27-28H,11-26H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMHRUCCMIKBQPEM-UHFFFAOYSA-L
MW867.20 g/mol
LogP-7.16
Rot. Bonds8

About copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate

copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate (PubChem CID 139176687) has the molecular formula C32H44Cl2CuN8O12 and a molecular weight of 867.20 g/mol. Its IUPAC name is copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate.

Molecular Properties

Compound Namecopper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate
PubChem CID139176687
Molecular FormulaC32H44Cl2CuN8O12
Molecular Weight867.20 g/mol
Exact Mass865.18
IUPAC Namecopper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate
SMILES[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCOCCOCCN(Cc4cn(Cc5ccccc5)nn4)CCOCCOCC3)nn2)cc1
InChIInChI=1S/C32H44N8O4.2ClHO4.Cu/c1-3-7-29(8-4-1)23-39-27-31(33-35-39)25-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)26-32-28-40(36-34-32)24-30-9-5-2-6-10-30;2*2-1(3,4)5;/h1-10,27-28H,11-26H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyMHRUCCMIKBQPEM-UHFFFAOYSA-L
XLogP-7.16
TPSA289.30 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.20
LogP ≤ 5-7.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate?
The IUPAC name of copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate (CID 139176687) is copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate.
What is the SMILES notation for copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate?
The canonical SMILES for copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate is [Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCOCCOCCN(Cc4cn(Cc5ccccc5)nn4)CCOCCOCC3)nn2)cc1.
What is the InChIKey of copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate?
The InChIKey is MHRUCCMIKBQPEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H44N8O4.2ClHO4.Cu/c1-3-7-29(8-4-1)23-39-27-31(33-35-39)25-37-11-15-41-19-21-43-17-13-38(14-18-44-22-20-42-16-12-37)26-32-28-40(36-34-32)24-30-9-5-2-6-10-30;2*2-1(3,4)5;/h1-10,27-28H,11-26H2;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate?
copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate has a molecular weight of 867.20 g/mol, XLogP of -7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for copper;7,16-bis[(1-benzyltriazol-4-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;diperchlorate is sourced from PubChem (CID 139176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).