2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide

C14H36Br4N4 — CID 71677223

IUPAC2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide
SMILESBr.Br.Br.Br.CC1(C)NCCCNCCNCCCNC1(C)C
InChIInChI=1S/C14H32N4.4BrH/c1-13(2)14(3,4)18-10-6-8-16-12-11-15-7-5-9-17-13;;;;/h15-18H,5-12H2,1-4H3;4*1H
InChIKeyHJYBLFPUQGAYLA-UHFFFAOYSA-N
MW580.09 g/mol
LogP3.01
Rot. Bonds

About 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide

2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide (PubChem CID 71677223) has the molecular formula C14H36Br4N4 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide
PubChem CID71677223
Molecular FormulaC14H36Br4N4
Molecular Weight580.09 g/mol
Exact Mass575.97
IUPAC Name2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide
SMILESBr.Br.Br.Br.CC1(C)NCCCNCCNCCCNC1(C)C
InChIInChI=1S/C14H32N4.4BrH/c1-13(2)14(3,4)18-10-6-8-16-12-11-15-7-5-9-17-13;;;;/h15-18H,5-12H2,1-4H3;4*1H
InChIKeyHJYBLFPUQGAYLA-UHFFFAOYSA-N
XLogP3.01
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide?
The IUPAC name of 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide (CID 71677223) is 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide.
What is the SMILES notation for 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide?
The canonical SMILES for 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide is Br.Br.Br.Br.CC1(C)NCCCNCCNCCCNC1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide?
The InChIKey is HJYBLFPUQGAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4.4BrH/c1-13(2)14(3,4)18-10-6-8-16-12-11-15-7-5-9-17-13;;;;/h15-18H,5-12H2,1-4H3;4*1H.
What are the key properties of 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide?
2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide has a molecular weight of 580.09 g/mol, XLogP of 3.01, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-1,4,8,11-tetrazacyclotetradecane;tetrahydrobromide is sourced from PubChem (CID 71677223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).