cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate

C24H34CoN4O4 — CID 70210900

IUPACcobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate
SMILESC1CNCCNCCCNCCNC1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2]
InChIInChI=1S/C10H24N4.2C7H6O2.Co/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;2*8-7(9)6-4-2-1-3-5-6;/h11-14H,1-10H2;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyUOZVSBMGMCKJKP-UHFFFAOYSA-L
MW501.49 g/mol
LogP-0.76
Rot. Bonds2

About cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate

cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate (PubChem CID 70210900) has the molecular formula C24H34CoN4O4 and a molecular weight of 501.49 g/mol. Its IUPAC name is cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate.

Molecular Properties

Compound Namecobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate
PubChem CID70210900
Molecular FormulaC24H34CoN4O4
Molecular Weight501.49 g/mol
Exact Mass501.19
IUPAC Namecobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate
SMILESC1CNCCNCCCNCCNC1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2]
InChIInChI=1S/C10H24N4.2C7H6O2.Co/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;2*8-7(9)6-4-2-1-3-5-6;/h11-14H,1-10H2;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyUOZVSBMGMCKJKP-UHFFFAOYSA-L
XLogP-0.76
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

calcium dibenzoate
CID 90470399
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate?
The IUPAC name of cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate (CID 70210900) is cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate.
What is the SMILES notation for cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate?
The canonical SMILES for cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate is C1CNCCNCCCNCCNC1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2].
What is the InChIKey of cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate?
The InChIKey is UOZVSBMGMCKJKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H24N4.2C7H6O2.Co/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;2*8-7(9)6-4-2-1-3-5-6;/h11-14H,1-10H2;2*1-5H,(H,8,9);/q;;;+2/p-2.
What are the key properties of cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate?
cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate has a molecular weight of 501.49 g/mol, XLogP of -0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);1,4,8,11-tetrazacyclotetradecane;dibenzoate is sourced from PubChem (CID 70210900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).