acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate

C22H33Cl2CoN7O8 — CID 139156194

IUPACacetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate
SMILESCC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN2CCNCCN(Cc3ccccn3)CCNCC2)nc1
InChIInChI=1S/C20H30N6.C2H3N.2ClHO4.Co/c1-3-7-23-19(5-1)17-25-13-9-21-11-15-26(16-12-22-10-14-25)18-20-6-2-4-8-24-20;1-2-3;2*2-1(3,4)5;/h1-8,21-22H,9-18H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyHLSAOSPVSTWHHV-UHFFFAOYSA-L
MW653.39 g/mol
LogP-8.01
Rot. Bonds4

About acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate

acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate (PubChem CID 139156194) has the molecular formula C22H33Cl2CoN7O8 and a molecular weight of 653.39 g/mol. Its IUPAC name is acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate.

Molecular Properties

Compound Nameacetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate
PubChem CID139156194
Molecular FormulaC22H33Cl2CoN7O8
Molecular Weight653.39 g/mol
Exact Mass652.11
IUPAC Nameacetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate
SMILESCC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN2CCNCCN(Cc3ccccn3)CCNCC2)nc1
InChIInChI=1S/C20H30N6.C2H3N.2ClHO4.Co/c1-3-7-23-19(5-1)17-25-13-9-21-11-15-26(16-12-22-10-14-25)18-20-6-2-4-8-24-20;1-2-3;2*2-1(3,4)5;/h1-8,21-22H,9-18H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyHLSAOSPVSTWHHV-UHFFFAOYSA-L
XLogP-8.01
TPSA264.59 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.39
LogP ≤ 5-8.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate?
The IUPAC name of acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate (CID 139156194) is acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate.
What is the SMILES notation for acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate?
The canonical SMILES for acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate is CC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN2CCNCCN(Cc3ccccn3)CCNCC2)nc1.
What is the InChIKey of acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate?
The InChIKey is HLSAOSPVSTWHHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N6.C2H3N.2ClHO4.Co/c1-3-7-23-19(5-1)17-25-13-9-21-11-15-26(16-12-22-10-14-25)18-20-6-2-4-8-24-20;1-2-3;2*2-1(3,4)5;/h1-8,21-22H,9-18H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate?
acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate has a molecular weight of 653.39 g/mol, XLogP of -8.01, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate is sourced from PubChem (CID 139156194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).