cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride

C12H30Cl3CoN6 — CID 139063120

IUPACcobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride
SMILESC1CNCCNCCNCCNCCNCCN1.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C12H30N6.3ClH.Co/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;3*1H;/q;;;;+3/p-3
InChIKeyXZSAPCFTUOEONI-UHFFFAOYSA-K
MW423.71 g/mol
LogP-11.45
Rot. Bonds

About cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride

cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride (PubChem CID 139063120) has the molecular formula C12H30Cl3CoN6 and a molecular weight of 423.71 g/mol. Its IUPAC name is cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride.

Molecular Properties

Compound Namecobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride
PubChem CID139063120
Molecular FormulaC12H30Cl3CoN6
Molecular Weight423.71 g/mol
Exact Mass422.09
IUPAC Namecobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride
SMILESC1CNCCNCCNCCNCCNCCN1.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C12H30N6.3ClH.Co/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;3*1H;/q;;;;+3/p-3
InChIKeyXZSAPCFTUOEONI-UHFFFAOYSA-K
XLogP-11.45
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 5-11.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride?
The IUPAC name of cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride (CID 139063120) is cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride.
What is the SMILES notation for cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride?
The canonical SMILES for cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride is C1CNCCNCCNCCNCCNCCN1.[Cl-].[Cl-].[Cl-].[Co+3].
What is the InChIKey of cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride?
The InChIKey is XZSAPCFTUOEONI-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H30N6.3ClH.Co/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;/h13-18H,1-12H2;3*1H;/q;;;;+3/p-3.
What are the key properties of cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride?
cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride has a molecular weight of 423.71 g/mol, XLogP of -11.45, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride is sourced from PubChem (CID 139063120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).