trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane

C12H28N4 — CID 95242676

IUPACtrans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@@H]1CCNCCN[C@H](C)CCNCCN1
InChIInChI=1S/C12H28N4/c1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15-11/h11-16H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZATMZFRYHBHNEA-VXGBXAGGSA-N
MW228.38 g/mol
LogP-0.08
Rot. Bonds

About trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane

trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 95242676) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Nametrans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID95242676
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Nametrans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESC[C@@H]1CCNCCN[C@H](C)CCNCCN1
InChIInChI=1S/C12H28N4/c1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15-11/h11-16H,3-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyZATMZFRYHBHNEA-VXGBXAGGSA-N
XLogP-0.08
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane (CID 95242676) is trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane is C[C@@H]1CCNCCN[C@H](C)CCNCCN1.
What is the InChIKey of trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is ZATMZFRYHBHNEA-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H28N4/c1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15-11/h11-16H,3-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane?
trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 228.38 g/mol, XLogP of -0.08, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5R,12R)-5,12-dimethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 95242676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).