1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc

C16H38N4Zn — CID 162271168

IUPAC1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc
SMILESC.CN1CCN(C)CCN(C(C)(C)C)CCN(C)CC1.[Zn]
InChIInChI=1S/C15H34N4.CH4.Zn/c1-15(2,3)19-13-11-17(5)9-7-16(4)8-10-18(6)12-14-19;;/h7-14H2,1-6H3;1H4;
InChIKeyNXBCQNQMSSDVCP-UHFFFAOYSA-N
MW351.90 g/mol
LogP1.53
Rot. Bonds

About 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc

1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc (PubChem CID 162271168) has the molecular formula C16H38N4Zn and a molecular weight of 351.90 g/mol. Its IUPAC name is 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc.

Molecular Properties

Compound Name1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc
PubChem CID162271168
Molecular FormulaC16H38N4Zn
Molecular Weight351.90 g/mol
Exact Mass350.24
IUPAC Name1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc
SMILESC.CN1CCN(C)CCN(C(C)(C)C)CCN(C)CC1.[Zn]
InChIInChI=1S/C15H34N4.CH4.Zn/c1-15(2,3)19-13-11-17(5)9-7-16(4)8-10-18(6)12-14-19;;/h7-14H2,1-6H3;1H4;
InChIKeyNXBCQNQMSSDVCP-UHFFFAOYSA-N
XLogP1.53
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc?
The IUPAC name of 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc (CID 162271168) is 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc.
What is the SMILES notation for 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc?
The canonical SMILES for 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc is C.CN1CCN(C)CCN(C(C)(C)C)CCN(C)CC1.[Zn].
What is the InChIKey of 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc?
The InChIKey is NXBCQNQMSSDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4.CH4.Zn/c1-15(2,3)19-13-11-17(5)9-7-16(4)8-10-18(6)12-14-19;;/h7-14H2,1-6H3;1H4;.
What are the key properties of 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc?
1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc has a molecular weight of 351.90 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,7,10-trimethyl-1,4,7,10-tetrazacyclododecane;methane;zinc is sourced from PubChem (CID 162271168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).