E5O

2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

Created: 2019-10-18
Last modified:  2020-10-21

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count1
Bond Count37
Aromatic Bond Count6
2D diagram of E5O
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Chemical Component Summary

Name2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
Systematic Name (OpenEye OEToolkits)2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
FormulaC11 H16 Br Cu N5 S
Molecular Weight393.793
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
SMILESOpenEye OEToolkits2.0.7CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br
Canonical SMILESCACTVS3.385 CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br
InChIInChI1.03 InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;
InChIKeyInChI1.03 NRJWSXGYYTZDRJ-JPMXUBAOSA-L