bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

C14H24N4O4 — CID 14938690

IUPACbis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESC=COC(=O)N1CCNCCN(C(=O)OC=C)CCNCC1
InChIInChI=1S/C14H24N4O4/c1-3-21-13(19)17-9-5-15-7-11-18(14(20)22-4-2)12-8-16-6-10-17/h3-4,15-16H,1-2,5-12H2
InChIKeyPTUZRKZEVKQQEN-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.34
Rot. Bonds2

About bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (PubChem CID 14938690) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.

Molecular Properties

Compound Namebis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
PubChem CID14938690
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Namebis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
SMILESC=COC(=O)N1CCNCCN(C(=O)OC=C)CCNCC1
InChIInChI=1S/C14H24N4O4/c1-3-21-13(19)17-9-5-15-7-11-18(14(20)22-4-2)12-8-16-6-10-17/h3-4,15-16H,1-2,5-12H2
InChIKeyPTUZRKZEVKQQEN-UHFFFAOYSA-N
XLogP0.34
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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CID 169258310
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CID 154187930
3,3-diethylhex-5-enyl piperazine-1-carboxylate
CID 129160317
ethyl 4-(2-oxo-2-piperazin-1-ylacetyl)piperazine-1-carboxylate
CID 28507309
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
ethyl piperazine-1-carboxylate;sulfuric acid
CID 69107916
pyrrolidin-1-yl piperazine-1-carboxylate
CID 173164040
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
ethene;1-piperazin-1-ylethanone
CID 145071339
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961

Frequently Asked Questions

What is the IUPAC name of bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The IUPAC name of bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate (CID 14938690) is bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate.
What is the SMILES notation for bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The canonical SMILES for bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is C=COC(=O)N1CCNCCN(C(=O)OC=C)CCNCC1.
What is the InChIKey of bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
The InChIKey is PTUZRKZEVKQQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-3-21-13(19)17-9-5-15-7-11-18(14(20)22-4-2)12-8-16-6-10-17/h3-4,15-16H,1-2,5-12H2.
What are the key properties of bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate?
bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate has a molecular weight of 312.37 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethenyl) 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate is sourced from PubChem (CID 14938690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).