JRJ

4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine

Created:	2013-07-10
Last modified:	2014-09-05

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2 entries where JRJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	15

2D diagram of JRJ

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Chemical Component Summary
Name	4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
Systematic Name (OpenEye OEToolkits)	4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
Formula	C₁₄ H₁₅ Br₄ N₇
Molecular Weight	600.932
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN
SMILES	CACTVS	3.385	NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
SMILES	OpenEye OEToolkits	1.9.2	c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
Canonical SMILES	CACTVS	3.385	NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
InChI	InChI	1.03	InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2
InChIKey	InChI	1.03	KAIWWTMLTRXFON-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	76871871

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.