IC4

13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine

Created: 2022-06-25
Last modified:  2023-07-05

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count0
Bond Count33
Aromatic Bond Count6
2D diagram of IC4
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Chemical Component Summary

Name13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine
FormulaC11 H13 Cu N3 O2 S
Molecular Weight314.851
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C
SMILESOpenEye OEToolkits2.0.7CN(C)C1=N[N+]2=Cc3cccc(c3O[Cu-]2S1)OC
Canonical SMILESCACTVS3.385 COc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)C1=N[N+]2=Cc3cccc(c3O[Cu-]2S1)OC
InChIInChI1.06 InChI=1S/C11H15N3O2S.Cu/c1-14(2)11(17)13-12-7-8-5-4-6-9(16-3)10(8)15;/h4-7,15H,1-3H3,(H,13,17);/q;+2/p-2/b12-7+;
InChIKeyInChI1.06 MSEJSUKQGLGJSC-RRAJOLSVSA-L