gadolinium(3+);1,4,7,10-tetrazacyclododecane

C8H20GdN4+3 — CID 157413329

IUPACgadolinium(3+);1,4,7,10-tetrazacyclododecane
SMILESC1CNCCNCCNCCN1.[Gd+3]
InChIInChI=1S/C8H20N4.Gd/c1-2-10-5-6-12-8-7-11-4-3-9-1;/h9-12H,1-8H2;/q;+3
InChIKeyBONXNFSGCRYEOH-UHFFFAOYSA-N
MW329.53 g/mol
LogP-1.64
Rot. Bonds

About gadolinium(3+);1,4,7,10-tetrazacyclododecane

gadolinium(3+);1,4,7,10-tetrazacyclododecane (PubChem CID 157413329) has the molecular formula C8H20GdN4+3 and a molecular weight of 329.53 g/mol. Its IUPAC name is gadolinium(3+);1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Namegadolinium(3+);1,4,7,10-tetrazacyclododecane
PubChem CID157413329
Molecular FormulaC8H20GdN4+3
Molecular Weight329.53 g/mol
Exact Mass330.09
IUPAC Namegadolinium(3+);1,4,7,10-tetrazacyclododecane
SMILESC1CNCCNCCNCCN1.[Gd+3]
InChIInChI=1S/C8H20N4.Gd/c1-2-10-5-6-12-8-7-11-4-3-9-1;/h9-12H,1-8H2;/q;+3
InChIKeyBONXNFSGCRYEOH-UHFFFAOYSA-N
XLogP-1.64
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 87408128
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CID 75530446
cobalt(3+);1,4,7,10,13,16-hexazacyclooctadecane;trichloride
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CID 3045036

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);1,4,7,10-tetrazacyclododecane?
The IUPAC name of gadolinium(3+);1,4,7,10-tetrazacyclododecane (CID 157413329) is gadolinium(3+);1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for gadolinium(3+);1,4,7,10-tetrazacyclododecane?
The canonical SMILES for gadolinium(3+);1,4,7,10-tetrazacyclododecane is C1CNCCNCCNCCN1.[Gd+3].
What is the InChIKey of gadolinium(3+);1,4,7,10-tetrazacyclododecane?
The InChIKey is BONXNFSGCRYEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4.Gd/c1-2-10-5-6-12-8-7-11-4-3-9-1;/h9-12H,1-8H2;/q;+3.
What are the key properties of gadolinium(3+);1,4,7,10-tetrazacyclododecane?
gadolinium(3+);1,4,7,10-tetrazacyclododecane has a molecular weight of 329.53 g/mol, XLogP of -1.64, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium(3+);1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 157413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).